From owner-chemistry@ccl.net Fri Aug 26 02:00:00 2011 From: "Mina Haghdadi mhaghdadi2||yahoo.co.uk" To: CCL Subject: CCL:G: molecular orbital coeficient Message-Id: <-45335-110826015455-2656-jW4mtityKirPmvh88S6b9A]_[server.ccl.net> X-Original-From: Mina Haghdadi Content-Type: multipart/alternative; boundary="0-1039039041-1314338067=:68632" Date: Fri, 26 Aug 2011 06:54:27 +0100 (BST) MIME-Version: 1.0 Sent to CCL by: Mina Haghdadi [mhaghdadi2{:}yahoo.co.uk] --0-1039039041-1314338067=:68632 Content-Type: text/plain; charset=utf-8 Content-Transfer-Encoding: quoted-printable Hi, I would like know how can I find the molcular orbital=C2=A0coeficients in o= utput file of Gaussian. Ofcourse I use pop=3Dregular in input file and in o= ut put file=C2=A0I take this part=C2=A0 =C2=A0 =C2=A0=C2=A0 EIGENVALUES --=C2=A0=C2=A0=C2=A0 -0.38683=C2=A0 -0.35634=C2=A0= -0.34607=C2=A0 -0.33026=C2=A0 -0.29483 =C2=A0=C2=A0 1 1=C2=A0=C2=A0 C=C2=A0 1S=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0= =C2=A0=C2=A0 -0.02238=C2=A0=C2=A0 0.00045=C2=A0 -0.00002=C2=A0 -0.00042=C2= =A0 -0.00029 =C2=A0=C2=A0 2=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 2S=C2=A0=C2=A0=C2= =A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 0.05576=C2=A0 -0.00137=C2=A0=C2=A0 = 0.00004=C2=A0=C2=A0 0.00017=C2=A0=C2=A0 0.00019 =C2=A0=C2=A0 3=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 2PX=C2=A0=C2=A0=C2= =A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 0.17700=C2=A0=C2=A0 0.01997=C2=A0=C2=A0 0= .00119=C2=A0 -0.00327=C2=A0 -0.02460 =C2=A0=C2=A0 4=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 2PY=C2=A0=C2=A0=C2= =A0=C2=A0=C2=A0=C2=A0=C2=A0 -0.03947=C2=A0=C2=A0 0.12164=C2=A0=C2=A0 0.0057= 4=C2=A0 -0.00920=C2=A0 -0.14166 =C2=A0=C2=A0 5=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 2PZ=C2=A0=C2=A0=C2= =A0=C2=A0=C2=A0=C2=A0=C2=A0 -0.00320=C2=A0 -0.16973=C2=A0 -0.00809=C2=A0=C2= =A0 0.01784=C2=A0=C2=A0 0.20415 =C2=A0=C2=A0 6=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 3S=C2=A0=C2=A0=C2= =A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 0.05002=C2=A0=C2=A0 0.01252=C2=A0= =C2=A0 0.00071=C2=A0=C2=A0 0.01267=C2=A0 -0.00385 =C2=A0=C2=A0 7=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 3PX=C2=A0=C2=A0=C2= =A0=C2=A0=C2=A0=C2=A0=C2=A0 -0.03736=C2=A0=C2=A0 0.00638=C2=A0=C2=A0 0.0006= 6=C2=A0 -0.01027=C2=A0 -0.01634 =C2=A0=C2=A0 8=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 3PY=C2=A0=C2=A0=C2= =A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 0.06700=C2=A0=C2=A0 0.10300=C2=A0=C2=A0 0= .00641=C2=A0 -0.01918=C2=A0 -0.13449 =C2=A0=C2=A0 9=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 3PZ=C2=A0=C2=A0=C2= =A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 0.04390=C2=A0 -0.14759=C2=A0 -0.00977=C2= =A0=C2=A0 0.02527=C2=A0=C2=A0 0.18949 =C2=A0 10 2=C2=A0=C2=A0 C=C2=A0 1S=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2= =A0=C2=A0 -0.00989=C2=A0=C2=A0 0.00139=C2=A0=C2=A0 0.00004=C2=A0 -0.00033= =C2=A0 -0.00076 =C2=A0 11=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 2S=C2=A0=C2=A0=C2=A0=C2= =A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 0.01879=C2=A0 -0.00242=C2=A0 -0.00005=C2= =A0=C2=A0 0.00219=C2=A0=C2=A0 0.00166 =C2=A0 12=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 2PX=C2=A0=C2=A0=C2=A0= =C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 0.01139=C2=A0=C2=A0 0.01483=C2=A0=C2=A0 0.00= 078=C2=A0=C2=A0 0.02370=C2=A0 -0.00989 =C2=A0 13=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 2PY=C2=A0=C2=A0=C2=A0= =C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 0.01944=C2=A0=C2=A0 0.04012=C2=A0=C2=A0 0.00= 259=C2=A0=C2=A0 0.13738=C2=A0 -0.02795 =C2=A0 14=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 2PZ=C2=A0=C2=A0=C2=A0= =C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 0.02065=C2=A0 -0.06147=C2=A0 -0.00380=C2=A0 = -0.20069=C2=A0=C2=A0 0.03882 =C2=A0 15=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 3S=C2=A0=C2=A0=C2=A0=C2= =A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 0.09992=C2=A0 -0.01913=C2=A0 -0.00097=C2= =A0 -0.00366=C2=A0=C2=A0 0.01288 =C2=A0 16=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 3PX=C2=A0=C2=A0=C2=A0= =C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 0.03224=C2=A0=C2=A0 0.01849=C2=A0=C2=A0 0.00= 080=C2=A0=C2=A0 0.02157=C2=A0 -0.01434 =C2=A0 17=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 3PY=C2=A0=C2=A0=C2=A0= =C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 0.01495=C2=A0=C2=A0 0.02231=C2=A0=C2=A0 0.00= 071=C2=A0=C2=A0 0.11190=C2=A0 -0.01903 =C2=A0 18=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 3PZ=C2=A0=C2=A0=C2=A0= =C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 0.01884=C2=A0 -0.04904=C2=A0 -0.00208=C2=A0 = -0.17542=C2=A0=C2=A0 0.03003 =C2=A0 19 3=C2=A0=C2=A0 C=C2=A0 1S=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2= =A0=C2=A0=C2=A0 0.00010=C2=A0 -0.00406=C2=A0 -0.00017=C2=A0 -0.00178=C2=A0= =C2=A0 0.00208 =C2=A0 20=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 2S=C2=A0=C2=A0=C2=A0=C2= =A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 0.00357=C2=A0=C2=A0 0.00641=C2=A0=C2=A0 0= .00026=C2=A0=C2=A0 0.00484=C2=A0 -0.00211 =C2=A0 21=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 2PX=C2=A0=C2=A0=C2=A0= =C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 0.00517=C2=A0 -0.02490=C2=A0 -0.00096=C2=A0= =C2=A0 0.01564=C2=A0=C2=A0 0.02312 =C2=A0 22=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 2PY=C2=A0=C2=A0=C2=A0= =C2=A0=C2=A0=C2=A0=C2=A0 -0.00328=C2=A0 -0.04594=C2=A0 -0.00140=C2=A0=C2=A0= 0.14848=C2=A0=C2=A0 0.09448 =C2=A0 23=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 2PZ=C2=A0=C2=A0=C2=A0= =C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 0.00287=C2=A0=C2=A0 0.09406=C2=A0=C2=A0 0.00= 315=C2=A0 -0.20122=C2=A0 -0.14755 =C2=A0 24=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 3S=C2=A0=C2=A0=C2=A0=C2= =A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 0.00635=C2=A0=C2=A0 0.04900=C2=A0=C2=A0 0= .00226=C2=A0=C2=A0 0.01737=C2=A0 -0.03383 =C2=A0 25=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 3PX=C2=A0=C2=A0=C2=A0= =C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 0.00497=C2=A0 -0.01706=C2=A0 -0.00066=C2=A0= =C2=A0 0.00953=C2=A0=C2=A0 0.01503 =C2=A0 26=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 3PY=C2=A0=C2=A0=C2=A0= =C2=A0=C2=A0=C2=A0=C2=A0 -0.01261=C2=A0 -0.02788=C2=A0 -0.00033=C2=A0=C2=A0= 0.12999=C2=A0=C2=A0 0.07671 =C2=A0 27=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 3PZ=C2=A0=C2=A0=C2=A0= =C2=A0=C2=A0=C2=A0=C2=A0 -0.00534=C2=A0=C2=A0 0.08964=C2=A0=C2=A0 0.00281= =C2=A0 -0.17202=C2=A0 -0.14328 =C2=A0 28 4=C2=A0=C2=A0 C=C2=A0 1S=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2= =A0=C2=A0=C2=A0 0.00211=C2=A0=C2=A0 0.00362=C2=A0=C2=A0 0.00015=C2=A0=C2=A0= 0.00217=C2=A0 -0.00131 =C2=A0 29=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 2S=C2=A0=C2=A0=C2=A0=C2= =A0=C2=A0=C2=A0=C2=A0=C2=A0 -0.00342=C2=A0 -0.01102=C2=A0 -0.00047=C2=A0 -0= .00743=C2=A0=C2=A0 0.00466 =C2=A0 30=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 2PX=C2=A0=C2=A0=C2=A0= =C2=A0=C2=A0=C2=A0=C2=A0 -0.00589=C2=A0=C2=A0 0.00121=C2=A0=C2=A0 0.00001= =C2=A0=C2=A0 0.00023=C2=A0=C2=A0 0.00443 =C2=A0 31=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 2PY=C2=A0=C2=A0=C2=A0= =C2=A0=C2=A0=C2=A0=C2=A0 -0.00663=C2=A0 -0.12446=C2=A0 -0.00549=C2=A0 -0.03= 615=C2=A0=C2=A0 0.10450 =C2=A0 32=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 2PZ=C2=A0=C2=A0=C2=A0= =C2=A0=C2=A0=C2=A0=C2=A0 -0.00607=C2=A0=C2=A0 0.15313=C2=A0=C2=A0 0.00686= =C2=A0=C2=A0 0.02301=C2=A0 -0.15387 =C2=A0 33=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 3S=C2=A0=C2=A0=C2=A0=C2= =A0=C2=A0=C2=A0=C2=A0=C2=A0 -0.01343=C2=A0 -0.00474=C2=A0 -0.00015=C2=A0=C2= =A0 0.00145=C2=A0 -0.00147 =C2=A0 34=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 3PX=C2=A0=C2=A0=C2=A0= =C2=A0=C2=A0=C2=A0=C2=A0 -0.01852=C2=A0 -0.04079=C2=A0 -0.00196=C2=A0 -0.01= 604=C2=A0=C2=A0 0.03598 =C2=A0 35=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 3PY=C2=A0=C2=A0=C2=A0= =C2=A0=C2=A0=C2=A0=C2=A0 -0.00680=C2=A0 -0.06160=C2=A0 -0.00288=C2=A0 -0.00= 720=C2=A0=C2=A0 0.06950 =C2=A0 36=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 3PZ=C2=A0=C2=A0=C2=A0= =C2=A0=C2=A0=C2=A0=C2=A0 -0.00506=C2=A0=C2=A0 0.11383=C2=A0=C2=A0 0.00554= =C2=A0=C2=A0 0.02454=C2=A0 -0.11911 =C2=A0..... Which the last column is according to HOMO but I want to know for example f= or C11 what's molecular orbital coeficient? While there are some numbers fo= r C 1s, C2s,=E2=80=A6. I want just one number for C or N,... How can analys= is these numbers. I express my thanks for your time and generous help. =C2=A0 Snicerely yours M.Haghdadi --0-1039039041-1314338067=:68632 Content-Type: text/html; charset=utf-8 Content-Transfer-Encoding: quoted-printable

Hi,

I would like know how can I find the molcular orbital=  coeficients in output file of Gaussian. Ofcourse I use pop=3Dregular = in input file and in out put file I take this part 

 

   EIGENVALUES --    -0.3868= 3  -0.35634  -0.34607  -0.33026  -0.29483
 &nbs= p; 1 1   C  1S       &nbs= p; -0.02238   0.00045  -0.00002  -0.00042  -0.0002= 9
   2        2S  = ;        0.05576  -0.00137 &nb= sp; 0.00004   0.00017   0.00019
   3 =        2PX      = ;   0.17700   0.01997   0.00119  -0.0032= 7  -0.02460
   4       = ; 2PY        -0.03947   0.1216= 4   0.00574  -0.00920  -0.14166
   5        2PZ    &nb= sp;   -0.00320  -0.16973  -0.00809   0.01784&= nbsp;  0.20415
   6      &n= bsp; 3S          0.05002 =   0.01252   0.00071   0.01267  -0.00385
&n= bsp;  7        3PX   = ;     -0.03736   0.00638   0.00066&= nbsp; -0.01027  -0.01634
   8    &nbs= p;   3PY         0.06700&= nbsp;  0.10300   0.00641  -0.01918  -0.13449
&n= bsp;  9        3PZ   = ;      0.04390  -0.14759  -0.00977 =   0.02527   0.18949
  10 2   C  1S         -0.00989 &= nbsp; 0.00139   0.00004  -0.00033  -0.00076
  1= 1        2S     = ;     0.01879  -0.00242  -0.00005  = 0.00219   0.00166
  12     &nbs= p;  2PX         0.01139 &= nbsp; 0.01483   0.00078   0.02370  -0.00989
&nb= sp; 13        2PY    = ;     0.01944   0.04012   0.00259&n= bsp;  0.13738  -0.02795
  14     = ;   2PZ         0.02065&n= bsp; -0.06147  -0.00380  -0.20069   0.03882
  1= 5        3S          0.09992  -0.= 01913  -0.00097  -0.00366   0.01288
  16 &= nbsp;      3PX      =    0.03224   0.01849   0.00080   0.= 02157  -0.01434
  17       = 3PY         0.01495   0.= 02231   0.00071   0.11190  -0.01903
  18&n= bsp;       3PZ     &= nbsp;   0.01884  -0.04904  -0.00208  -0.17542 = ;  0.03003
  19 3   C  1S   &nbs= p;      0.00010  -0.00406  -0.00017 = ; -0.00178   0.00208
  20     &n= bsp;  2S          0.00357   0.00641   0.00026   0.00484  = -0.00211
  21        2PX &n= bsp;       0.00517  -0.02490  -0.00= 096   0.01564   0.02312
  22   &= nbsp;    2PY        -0.00= 328  -0.04594  -0.00140   0.14848   0.09448  23        2PZ   =       0.00287   0.09406   0.00= 315  -0.20122  -0.14755
  24     = ;   3S          0.00= 635   0.04900   0.00226   0.01737  -0.03= 383
  25        3PX  &= nbsp;      0.00497  -0.01706  -0.00066   0.00953   0.01503
  26  &= nbsp;     3PY       = -0.01261  -0.02788  -0.00033   0.12999   0.0= 7671
  27        3PZ  =       -0.00534   0.08964   0.0= 0281  -0.17202  -0.14328
  28 4   C  1S&nb= sp;         0.00211   0.0= 0362   0.00015   0.00217  -0.00131
  29&nb= sp;       2S     &nb= sp;   -0.00342  -0.01102  -0.00047  -0.00743 =   0.00466
  30        2PX&n= bsp;       -0.00589   0.00121 =   0.00001   0.00023   0.00443
  31        2PY    &n= bsp;   -0.00663  -0.12446  -0.00549  -0.03615 = ;  0.10450
  32        2PZ&= nbsp;       -0.00607   0.15313 = ;  0.00686   0.02301  -0.15387
  33  =       3S       =   -0.01343  -0.00474  -0.00015   0.00145  -0.= 00147
  34        3PX  = ;      -0.01852  -0.04079  -0.00196 = ; -0.01604   0.03598
  35     &n= bsp;  3PY        -0.00680  -0.= 06160  -0.00288  -0.00720   0.06950
  36 &= nbsp;      3PZ        -0.00506   0.11383=    0.00554   0.02454  -0.11911

 .....

Which the last column is according to HOMO but I want to kn= ow for example for C11 what's molecular orbital coeficient? While there are= some numbers for C 1s, C2s,=E2=80=A6. I want just one number for C or N,..= . How can analysis these numbers.

I express my thanks for your time and generous help.=

 

Snicerely yours

M.Haghdadi

--0-1039039041-1314338067=:68632-- From owner-chemistry@ccl.net Fri Aug 26 02:51:00 2011 From: "Thomas Gkourmpis thomas.gkourmpis * borealisgroup.com" To: CCL Subject: CCL: Freeware Amorphous Builder Message-Id: <-45336-110826024952-10449-ZYTHldgG3BcBP2czlrZ18Q[-]server.ccl.net> X-Original-From: "Thomas Gkourmpis" Date: Fri, 26 Aug 2011 02:49:50 -0400 Sent to CCL by: "Thomas Gkourmpis" [thomas.gkourmpis!=!borealisgroup.com] Hello everyone I am looking for a freely available amorphous builder for constructing initial configurations of polymers using periodic boundary conditions for molecular dynamics simulations. Can anyone make any suggestions? Thanks a lot in advance Thomas Gkourmpis From owner-chemistry@ccl.net Fri Aug 26 03:25:01 2011 From: "Dan Maftei dan.maftei{=}uaic.ro" To: CCL Subject: CCL:G: molecular orbital coeficient Message-Id: <-45337-110826030831-16804-ydE9fsujSd52x5eWAw+jrw[a]server.ccl.net> X-Original-From: Dan Maftei Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=UTF-8 Date: Fri, 26 Aug 2011 10:08:20 +0300 MIME-Version: 1.0 Sent to CCL by: Dan Maftei [dan.maftei-#-uaic.ro] Hello, If looking for a tool to extract MO coefficients for a specific combination of atom/MO, you may construct a shell command. Instructions on how to do that using grep (UNIX/Linux) follow: - identify (manually) the index assigned to the atomic orbital of your atom of interest: e.g. in your log file fragment below 2px of the second atom (C) has the index 12. Then, doing a grep "^ 12.*2PX" filename.log will give you the 2px of C2 coefficients in ALL the MO's: 7 columns containing the atomic orbital index, it's symbol and five coefficients. Between the quotes the search term begins with ^ (beginning of line). - after practicing with the command(s) above, try searching (using egrep) both eigenvalues and eigenvectors (coefficients): egrep "(EIGENVALUES -- |^ 12.*2PX)" filename.log Brackets combined with | means "either... or" (will search for both terms). This command will give you alternating lines containing the eigenvalues and AO no. 12 (C2 2PX) coefficients. - finally, if interested in a specific MO (e.g. HOMO), do an extended grep (egrep) after the MO eigenvalue (e.g. -0.29483 in your example, or simply 29843, it should work) and the eigenvector: egrep "(EIGENVALUES -- .*29483|^ 12.*2PX)" filename.log The last command should output two lines containing EIGENVALUES -- -0.38683 -0.35634 -0.34607 -0.33026 -0.29483 12 2PX 0.01139 0.01483 0.00078 0.02370 -0.00989 Further, if you only need the last coefficient (as HOMO is on the last column, identified by hand), first append a grep command using the pipe symbol to keep only the coefficients line, followed by an awk construct to extract the coefficient from the 7th column: egrep "(EIGENVALUES -- .*29483|^ 12.*2PX)" filename.log | grep "2PX" | awk '{print $7}' (the last statement should be a single command, but it may appear wrapped by your mail client or by CCL). This sould return: -0.00989 If looking for advanced log processing tools, you may consider programming some Perl. For simpler tasks, a combination of widely available UNIX/Linux tools (such are grep, awk, cut, tail and so on...) usually suffice. I hope this helped. Regards, Dan. On 08/26/2011 08:54 AM, Mina Haghdadi mhaghdadi2||yahoo.co.uk wrote: > Hi, > > I would like know how can I find the molcular orbital coeficients in > output file of Gaussian. Ofcourse I use pop=regular in input file and in > out put file I take this part > > > > EIGENVALUES -- -0.38683 -0.35634 -0.34607 -0.33026 -0.29483 > 1 1 C 1S -0.02238 0.00045 -0.00002 -0.00042 -0.00029 > 2 2S 0.05576 -0.00137 0.00004 0.00017 0.00019 > 3 2PX 0.17700 0.01997 0.00119 -0.00327 -0.02460 > 4 2PY -0.03947 0.12164 0.00574 -0.00920 -0.14166 > 5 2PZ -0.00320 -0.16973 -0.00809 0.01784 0.20415 > 6 3S 0.05002 0.01252 0.00071 0.01267 -0.00385 > 7 3PX -0.03736 0.00638 0.00066 -0.01027 -0.01634 > 8 3PY 0.06700 0.10300 0.00641 -0.01918 -0.13449 > 9 3PZ 0.04390 -0.14759 -0.00977 0.02527 0.18949 > 10 2 C 1S -0.00989 0.00139 0.00004 -0.00033 -0.00076 > 11 2S 0.01879 -0.00242 -0.00005 0.00219 0.00166 > 12 2PX 0.01139 0.01483 0.00078 0.02370 -0.00989 > 13 2PY 0.01944 0.04012 0.00259 0.13738 -0.02795 > 14 2PZ 0.02065 -0.06147 -0.00380 -0.20069 0.03882 > 15 3S 0.09992 -0.01913 -0.00097 -0.00366 0.01288 > 16 3PX 0.03224 0.01849 0.00080 0.02157 -0.01434 > 17 3PY 0.01495 0.02231 0.00071 0.11190 -0.01903 > 18 3PZ 0.01884 -0.04904 -0.00208 -0.17542 0.03003 > 19 3 C 1S 0.00010 -0.00406 -0.00017 -0.00178 0.00208 > 20 2S 0.00357 0.00641 0.00026 0.00484 -0.00211 > 21 2PX 0.00517 -0.02490 -0.00096 0.01564 0.02312 > 22 2PY -0.00328 -0.04594 -0.00140 0.14848 0.09448 > 23 2PZ 0.00287 0.09406 0.00315 -0.20122 -0.14755 > 24 3S 0.00635 0.04900 0.00226 0.01737 -0.03383 > 25 3PX 0.00497 -0.01706 -0.00066 0.00953 0.01503 > 26 3PY -0.01261 -0.02788 -0.00033 0.12999 0.07671 > 27 3PZ -0.00534 0.08964 0.00281 -0.17202 -0.14328 > 28 4 C 1S 0.00211 0.00362 0.00015 0.00217 -0.00131 > 29 2S -0.00342 -0.01102 -0.00047 -0.00743 0.00466 > 30 2PX -0.00589 0.00121 0.00001 0.00023 0.00443 > 31 2PY -0.00663 -0.12446 -0.00549 -0.03615 0.10450 > 32 2PZ -0.00607 0.15313 0.00686 0.02301 -0.15387 > 33 3S -0.01343 -0.00474 -0.00015 0.00145 -0.00147 > 34 3PX -0.01852 -0.04079 -0.00196 -0.01604 0.03598 > 35 3PY -0.00680 -0.06160 -0.00288 -0.00720 0.06950 > 36 3PZ -0.00506 0.11383 0.00554 0.02454 -0.11911 > > ..... > > Which the last column is according to HOMO but I want to know for > example for C11 what's molecular orbital coeficient? While there are > some numbers for C 1s, C2s,…. I want just one number for C or N,... How > can analysis these numbers. > > I express my thanks for your time and generous help. > > > > Snicerely yours > > M.Haghdadi > -- Dan Maftei, Assistant Professor, Faculty of Chemistry/Department of Chemistry University Alexandru Ioan Cuza Iasi Bd. Carol 1, Nr. 11, 700506 Iasi, Romania Tel: +40 232 201307 E-mail(s): dan.maftei||chem.uaic.ro dan.maftei||uaic.ro From owner-chemistry@ccl.net Fri Aug 26 04:01:01 2011 From: "Peeter Burk burk::ut.ee" To: CCL Subject: CCL: CAS orbital selection Message-Id: <-45338-110826032119-26504-VufT4urpfczE+bnKnxD02w,+,server.ccl.net> X-Original-From: "Peeter Burk" Date: Fri, 26 Aug 2011 03:21:16 -0400 Sent to CCL by: "Peeter Burk" [burk_._ut.ee] Dear CAS experts, I am trying my first CAS calculations and having some problems connected with active orbital selection (as expected). I understand that for choosing right orbitals one should have enough knowledge about the system under study or enough time to try all reasonable (?) active orbital combinations. I am trying the later approach to get some experience by trial and error on some simple systems. Perhaps you can help me with the following questions: 1. Is there a a posteriori indicator that I have included only the needed orbitals (after I have tried enough combinations)? C. Cramer has a statement in his Essentials of Computational Chemistry that A reasonable rule of thumb is that any orbital having an occupation number greater than 1.98 or less than 0.02 is not important enough to include in the CAS space. However, I find that even for water (as a test case at CAS(8,8)/cc-pvdz level) there are 2 virtual orbitals with occupancies above that threshold (0.246 and 0.236), two occupied orbitals with occupancies less than 1.98 (1.977 and 1.975), and some more with occupancies not far from those tresholds. I suspect that for more complicated systems the picture will be even more unclear... 2. Similarly, is there some a posteriori indicator that the multideterminant approach was even needed? Chemical intuition (and wavefunction instability at RHF/UHF level) can be used for predicting the possible need for CAS treatment, but is there a clear indication after performing the calculation that CAS was needed (like no imaginary frequencies is indicator for the minimum on the PES)? Best regards Peeter Burk University of Tartu, Estonia From owner-chemistry@ccl.net Fri Aug 26 04:36:01 2011 From: "Jussi Lehtola jussi.lehtola#,#helsinki.fi" To: CCL Subject: CCL: Freeware Amorphous Builder Message-Id: <-45339-110826032354-28360-Ei3E39QvJDuCFGkZrmOLdQ-#-server.ccl.net> X-Original-From: Jussi Lehtola Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=UTF-8 Date: Fri, 26 Aug 2011 10:23:40 +0300 Mime-Version: 1.0 Sent to CCL by: Jussi Lehtola [jussi.lehtola*helsinki.fi] On Fri, 26 Aug 2011 02:49:50 -0400 "Thomas Gkourmpis thomas.gkourmpis * borealisgroup.com" wrote: > I am looking for a freely available amorphous builder for > constructing initial configurations of polymers using periodic > boundary conditions for molecular dynamics simulations. Can anyone > make any suggestions? Try packmol: http://www.ime.unicamp.br/~martinez/packmol/ -- -------------------------------------------------------- Mr. Jussi Lehtola, M. Sc. Doctoral Student jussi.lehtola##helsinki.fi Department of Physics http://www.helsinki.fi/~jzlehtol University of Helsinki Office phone: +358 9 191 50 632 Finland -------------------------------------------------------- Jussi Lehtola, FM Tohtorikoulutettava jussi.lehtola##helsinki.fi Fysiikan laitos http://www.helsinki.fi/~jzlehtol Helsingin Yliopisto Työpuhelin: (0)9 191 50 632 -------------------------------------------------------- From owner-chemistry@ccl.net Fri Aug 26 05:11:01 2011 From: "Mina Haghdadi mhaghdadi2-#-yahoo.co.uk" To: CCL Subject: CCL:G: molecular orbital coeficient Message-Id: <-45340-110826041632-19394-nhrbNkW+6K6SJmII6pRbxA%x%server.ccl.net> X-Original-From: Mina Haghdadi Content-Type: multipart/alternative; boundary="0-1669035911-1314346582=:20014" Date: Fri, 26 Aug 2011 09:16:22 +0100 (BST) MIME-Version: 1.0 Sent to CCL by: Mina Haghdadi [mhaghdadi2^^^yahoo.co.uk] --0-1669035911-1314346582=:20014 Content-Type: text/plain; charset=utf-8 Content-Transfer-Encoding: quoted-printable Dear Dan, Thank you so much for replying to my question, bur realy I need the way to = calculate the molecular orbital coeficient by using the output=C2=A0 of gau= ssian just with a simple calculate. I express my thank for your help. Regards M.Haghdadi --- On Fri, 26/8/11, Dan Maftei dan.maftei{=3D}uaic.ro wrote: > From: Dan Maftei dan.maftei{=3D}uaic.ro Subject: CCL:G: molecular orbital coeficient To: "Haghdadi, Mina " Date: Friday, 26 August, 2011, 7:08 Sent to CCL by: Dan Maftei [dan.maftei-#-uaic.ro] Hello, If looking for a tool to extract MO coefficients for a specific combination of atom/MO, you may construct a shell command. Instructions on how to do that using grep (UNIX/Linux) follow: - identify (manually) the index assigned to the atomic orbital of your atom of interest: e.g. in your log file fragment below 2px of the second atom (C) has the index 12. Then, doing a grep "^ 12.*2PX" filename.log will give you the 2px of C2 coefficients in ALL the MO's: 7 columns containing the atomic orbital index, it's symbol and five coefficients. Between the quotes the search term begins with ^ (beginning of line). - after practicing with the command(s) above, try searching (using egrep) both eigenvalues and eigenvectors (coefficients): egrep "(EIGENVALUES -- |^ 12.*2PX)" filename.log Brackets combined with | means "either... or" (will search for both terms). This command will give you alternating lines containing the eigenvalues and AO no. 12 (C2 2PX) coefficients. - finally, if interested in a specific MO (e.g. HOMO), do an extended grep (egrep) after the MO eigenvalue (e.g. -0.29483 in your example, or simply 29843, it should work) and the eigenvector: egrep "(EIGENVALUES -- .*29483|^ 12.*2PX)" filename.log The last command should output two lines containing EIGENVALUES --=C2=A0 =C2=A0 -0.38683=C2=A0 -0.35634=C2=A0 -0.34607=C2=A0 -0= .33026=C2=A0 -0.29483 12=C2=A0 =C2=A0 =C2=A0 =C2=A0 2PX=C2=A0 =C2=A0 =C2=A0 =C2=A0=C2=A0=C2=A00.0= 1139=C2=A0=C2=A0=C2=A00.01483=C2=A0=C2=A0=C2=A00.00078=C2=A0=C2=A0=C2=A00.0= 2370=C2=A0 -0.00989 Further, if you only need the last coefficient (as HOMO is on the last column, identified by hand), first append a grep command using the pipe symbol to keep only the coefficients line, followed by an awk construct to extract the coefficient from the 7th column: egrep "(EIGENVALUES -- .*29483|^ 12.*2PX)" filename.log | grep "2PX" | awk '{print $7}' (the last statement should be a single command, but it may appear wrapped by your mail client or by CCL). This sould return: -0.00989 If looking for advanced log processing tools, you may consider programming some Perl. For simpler tasks, a combination of widely available UNIX/Linux tools (such are grep, awk, cut, tail and so on...) usually suffice. I hope this helped. Regards, Dan. On 08/26/2011 08:54 AM, Mina Haghdadi mhaghdadi2||yahoo.co.uk wrote: > Hi, >=20 > I would like know how can I find the molcular orbital coeficients in > output file of Gaussian. Ofcourse I use pop=3Dregular in input file and i= n > out put file I take this part=20 >=20 >=C2=A0=20 >=20 >=C2=A0 =C2=A0 EIGENVALUES --=C2=A0 =C2=A0 -0.38683=C2=A0 -0.35634=C2=A0 -0= .34607=C2=A0 -0.33026=C2=A0 -0.29483 >=C2=A0 =C2=A0 1 1=C2=A0=C2=A0=C2=A0C=C2=A0 1S=C2=A0 =C2=A0 =C2=A0 =C2=A0= =C2=A0=C2=A0-0.02238=C2=A0=C2=A0=C2=A00.00045=C2=A0 -0.00002=C2=A0 -0.00042= =C2=A0 -0.00029 >=C2=A0 =C2=A0 2=C2=A0 =C2=A0 =C2=A0 =C2=A0 2S=C2=A0 =C2=A0 =C2=A0 =C2=A0 = =C2=A0 0.05576=C2=A0 -0.00137=C2=A0=C2=A0=C2=A00.00004=C2=A0=C2=A0=C2=A00.0= 0017=C2=A0=C2=A0=C2=A00.00019 >=C2=A0 =C2=A0 3=C2=A0 =C2=A0 =C2=A0 =C2=A0 2PX=C2=A0 =C2=A0 =C2=A0 =C2=A0= =C2=A0=C2=A00.17700=C2=A0=C2=A0=C2=A00.01997=C2=A0=C2=A0=C2=A00.00119=C2=A0= -0.00327=C2=A0 -0.02460 >=C2=A0 =C2=A0 4=C2=A0 =C2=A0 =C2=A0 =C2=A0 2PY=C2=A0 =C2=A0 =C2=A0 =C2=A0 = -0.03947=C2=A0=C2=A0=C2=A00.12164=C2=A0=C2=A0=C2=A00.00574=C2=A0 -0.00920= =C2=A0 -0.14166 >=C2=A0 =C2=A0 5=C2=A0 =C2=A0 =C2=A0 =C2=A0 2PZ=C2=A0 =C2=A0 =C2=A0 =C2=A0 = -0.00320=C2=A0 -0.16973=C2=A0 -0.00809=C2=A0=C2=A0=C2=A00.01784=C2=A0=C2=A0= =C2=A00.20415 >=C2=A0 =C2=A0 6=C2=A0 =C2=A0 =C2=A0 =C2=A0 3S=C2=A0 =C2=A0 =C2=A0 =C2=A0 = =C2=A0 0.05002=C2=A0=C2=A0=C2=A00.01252=C2=A0=C2=A0=C2=A00.00071=C2=A0=C2= =A0=C2=A00.01267=C2=A0 -0.00385 >=C2=A0 =C2=A0 7=C2=A0 =C2=A0 =C2=A0 =C2=A0 3PX=C2=A0 =C2=A0 =C2=A0 =C2=A0 = -0.03736=C2=A0=C2=A0=C2=A00.00638=C2=A0=C2=A0=C2=A00.00066=C2=A0 -0.01027= =C2=A0 -0.01634 >=C2=A0 =C2=A0 8=C2=A0 =C2=A0 =C2=A0 =C2=A0 3PY=C2=A0 =C2=A0 =C2=A0 =C2=A0= =C2=A0=C2=A00.06700=C2=A0=C2=A0=C2=A00.10300=C2=A0=C2=A0=C2=A00.00641=C2=A0= -0.01918=C2=A0 -0.13449 >=C2=A0 =C2=A0 9=C2=A0 =C2=A0 =C2=A0 =C2=A0 3PZ=C2=A0 =C2=A0 =C2=A0 =C2=A0= =C2=A0=C2=A00.04390=C2=A0 -0.14759=C2=A0 -0.00977=C2=A0=C2=A0=C2=A00.02527= =C2=A0=C2=A0=C2=A00.18949 >=C2=A0=C2=A0=C2=A010 2=C2=A0=C2=A0=C2=A0C=C2=A0 1S=C2=A0 =C2=A0 =C2=A0 =C2= =A0=C2=A0=C2=A0-0.00989=C2=A0=C2=A0=C2=A00.00139=C2=A0=C2=A0=C2=A00.00004= =C2=A0 -0.00033=C2=A0 -0.00076 >=C2=A0=C2=A0=C2=A011=C2=A0 =C2=A0 =C2=A0 =C2=A0 2S=C2=A0 =C2=A0 =C2=A0 =C2= =A0 =C2=A0 0.01879=C2=A0 -0.00242=C2=A0 -0.00005=C2=A0=C2=A0=C2=A00.00219= =C2=A0=C2=A0=C2=A00.00166 >=C2=A0=C2=A0=C2=A012=C2=A0 =C2=A0 =C2=A0 =C2=A0 2PX=C2=A0 =C2=A0 =C2=A0 = =C2=A0=C2=A0=C2=A00.01139=C2=A0=C2=A0=C2=A00.01483=C2=A0=C2=A0=C2=A00.00078= =C2=A0=C2=A0=C2=A00.02370=C2=A0 -0.00989 >=C2=A0=C2=A0=C2=A013=C2=A0 =C2=A0 =C2=A0 =C2=A0 2PY=C2=A0 =C2=A0 =C2=A0 = =C2=A0=C2=A0=C2=A00.01944=C2=A0=C2=A0=C2=A00.04012=C2=A0=C2=A0=C2=A00.00259= =C2=A0=C2=A0=C2=A00.13738=C2=A0 -0.02795 >=C2=A0=C2=A0=C2=A014=C2=A0 =C2=A0 =C2=A0 =C2=A0 2PZ=C2=A0 =C2=A0 =C2=A0 = =C2=A0=C2=A0=C2=A00.02065=C2=A0 -0.06147=C2=A0 -0.00380=C2=A0 -0.20069=C2= =A0=C2=A0=C2=A00.03882 >=C2=A0=C2=A0=C2=A015=C2=A0 =C2=A0 =C2=A0 =C2=A0 3S=C2=A0 =C2=A0 =C2=A0 =C2= =A0 =C2=A0 0.09992=C2=A0 -0.01913=C2=A0 -0.00097=C2=A0 -0.00366=C2=A0=C2=A0= =C2=A00.01288 >=C2=A0=C2=A0=C2=A016=C2=A0 =C2=A0 =C2=A0 =C2=A0 3PX=C2=A0 =C2=A0 =C2=A0 = =C2=A0=C2=A0=C2=A00.03224=C2=A0=C2=A0=C2=A00.01849=C2=A0=C2=A0=C2=A00.00080= =C2=A0=C2=A0=C2=A00.02157=C2=A0 -0.01434 >=C2=A0=C2=A0=C2=A017=C2=A0 =C2=A0 =C2=A0 =C2=A0 3PY=C2=A0 =C2=A0 =C2=A0 = =C2=A0=C2=A0=C2=A00.01495=C2=A0=C2=A0=C2=A00.02231=C2=A0=C2=A0=C2=A00.00071= =C2=A0=C2=A0=C2=A00.11190=C2=A0 -0.01903 >=C2=A0=C2=A0=C2=A018=C2=A0 =C2=A0 =C2=A0 =C2=A0 3PZ=C2=A0 =C2=A0 =C2=A0 = =C2=A0=C2=A0=C2=A00.01884=C2=A0 -0.04904=C2=A0 -0.00208=C2=A0 -0.17542=C2= =A0=C2=A0=C2=A00.03003 >=C2=A0=C2=A0=C2=A019 3=C2=A0=C2=A0=C2=A0C=C2=A0 1S=C2=A0 =C2=A0 =C2=A0 =C2= =A0 =C2=A0 0.00010=C2=A0 -0.00406=C2=A0 -0.00017=C2=A0 -0.00178=C2=A0=C2=A0= =C2=A00.00208 >=C2=A0=C2=A0=C2=A020=C2=A0 =C2=A0 =C2=A0 =C2=A0 2S=C2=A0 =C2=A0 =C2=A0 =C2= =A0 =C2=A0 0.00357=C2=A0=C2=A0=C2=A00.00641=C2=A0=C2=A0=C2=A00.00026=C2=A0= =C2=A0=C2=A00.00484=C2=A0 -0.00211 >=C2=A0=C2=A0=C2=A021=C2=A0 =C2=A0 =C2=A0 =C2=A0 2PX=C2=A0 =C2=A0 =C2=A0 = =C2=A0=C2=A0=C2=A00.00517=C2=A0 -0.02490=C2=A0 -0.00096=C2=A0=C2=A0=C2=A00.= 01564=C2=A0=C2=A0=C2=A00.02312 >=C2=A0=C2=A0=C2=A022=C2=A0 =C2=A0 =C2=A0 =C2=A0 2PY=C2=A0 =C2=A0 =C2=A0 = =C2=A0 -0.00328=C2=A0 -0.04594=C2=A0 -0.00140=C2=A0=C2=A0=C2=A00.14848=C2= =A0=C2=A0=C2=A00.09448 >=C2=A0=C2=A0=C2=A023=C2=A0 =C2=A0 =C2=A0 =C2=A0 2PZ=C2=A0 =C2=A0 =C2=A0 = =C2=A0=C2=A0=C2=A00.00287=C2=A0=C2=A0=C2=A00.09406=C2=A0=C2=A0=C2=A00.00315= =C2=A0 -0.20122=C2=A0 -0.14755 >=C2=A0=C2=A0=C2=A024=C2=A0 =C2=A0 =C2=A0 =C2=A0 3S=C2=A0 =C2=A0 =C2=A0 =C2= =A0 =C2=A0 0.00635=C2=A0=C2=A0=C2=A00.04900=C2=A0=C2=A0=C2=A00.00226=C2=A0= =C2=A0=C2=A00.01737=C2=A0 -0.03383 >=C2=A0=C2=A0=C2=A025=C2=A0 =C2=A0 =C2=A0 =C2=A0 3PX=C2=A0 =C2=A0 =C2=A0 = =C2=A0=C2=A0=C2=A00.00497=C2=A0 -0.01706=C2=A0 -0.00066=C2=A0=C2=A0=C2=A00.= 00953=C2=A0=C2=A0=C2=A00.01503 >=C2=A0=C2=A0=C2=A026=C2=A0 =C2=A0 =C2=A0 =C2=A0 3PY=C2=A0 =C2=A0 =C2=A0 = =C2=A0 -0.01261=C2=A0 -0.02788=C2=A0 -0.00033=C2=A0=C2=A0=C2=A00.12999=C2= =A0=C2=A0=C2=A00.07671 >=C2=A0=C2=A0=C2=A027=C2=A0 =C2=A0 =C2=A0 =C2=A0 3PZ=C2=A0 =C2=A0 =C2=A0 = =C2=A0 -0.00534=C2=A0=C2=A0=C2=A00.08964=C2=A0=C2=A0=C2=A00.00281=C2=A0 -0.= 17202=C2=A0 -0.14328 >=C2=A0=C2=A0=C2=A028 4=C2=A0=C2=A0=C2=A0C=C2=A0 1S=C2=A0 =C2=A0 =C2=A0 =C2= =A0 =C2=A0 0.00211=C2=A0=C2=A0=C2=A00.00362=C2=A0=C2=A0=C2=A00.00015=C2=A0= =C2=A0=C2=A00.00217=C2=A0 -0.00131 >=C2=A0=C2=A0=C2=A029=C2=A0 =C2=A0 =C2=A0 =C2=A0 2S=C2=A0 =C2=A0 =C2=A0 =C2= =A0=C2=A0=C2=A0-0.00342=C2=A0 -0.01102=C2=A0 -0.00047=C2=A0 -0.00743=C2=A0= =C2=A0=C2=A00.00466 >=C2=A0=C2=A0=C2=A030=C2=A0 =C2=A0 =C2=A0 =C2=A0 2PX=C2=A0 =C2=A0 =C2=A0 = =C2=A0 -0.00589=C2=A0=C2=A0=C2=A00.00121=C2=A0=C2=A0=C2=A00.00001=C2=A0=C2= =A0=C2=A00.00023=C2=A0=C2=A0=C2=A00.00443 >=C2=A0=C2=A0=C2=A031=C2=A0 =C2=A0 =C2=A0 =C2=A0 2PY=C2=A0 =C2=A0 =C2=A0 = =C2=A0 -0.00663=C2=A0 -0.12446=C2=A0 -0.00549=C2=A0 -0.03615=C2=A0=C2=A0=C2= =A00.10450 >=C2=A0=C2=A0=C2=A032=C2=A0 =C2=A0 =C2=A0 =C2=A0 2PZ=C2=A0 =C2=A0 =C2=A0 = =C2=A0 -0.00607=C2=A0=C2=A0=C2=A00.15313=C2=A0=C2=A0=C2=A00.00686=C2=A0=C2= =A0=C2=A00.02301=C2=A0 -0.15387 >=C2=A0=C2=A0=C2=A033=C2=A0 =C2=A0 =C2=A0 =C2=A0 3S=C2=A0 =C2=A0 =C2=A0 =C2= =A0=C2=A0=C2=A0-0.01343=C2=A0 -0.00474=C2=A0 -0.00015=C2=A0=C2=A0=C2=A00.00= 145=C2=A0 -0.00147 >=C2=A0=C2=A0=C2=A034=C2=A0 =C2=A0 =C2=A0 =C2=A0 3PX=C2=A0 =C2=A0 =C2=A0 = =C2=A0 -0.01852=C2=A0 -0.04079=C2=A0 -0.00196=C2=A0 -0.01604=C2=A0=C2=A0=C2= =A00.03598 >=C2=A0=C2=A0=C2=A035=C2=A0 =C2=A0 =C2=A0 =C2=A0 3PY=C2=A0 =C2=A0 =C2=A0 = =C2=A0 -0.00680=C2=A0 -0.06160=C2=A0 -0.00288=C2=A0 -0.00720=C2=A0=C2=A0=C2= =A00.06950 >=C2=A0=C2=A0=C2=A036=C2=A0 =C2=A0 =C2=A0 =C2=A0 3PZ=C2=A0 =C2=A0 =C2=A0 = =C2=A0 -0.00506=C2=A0=C2=A0=C2=A00.11383=C2=A0=C2=A0=C2=A00.00554=C2=A0=C2= =A0=C2=A00.02454=C2=A0 -0.11911 >=20 >=C2=A0 ..... >=20 > Which the last column is according to HOMO but I want to know for > example for C11 what's molecular orbital coeficient? While there are > some numbers for C 1s, C2s,=E2=80=A6. I want just one number for C or N,.= .. How > can analysis these numbers. >=20 > I express my thanks for your time and generous help. >=20 >=C2=A0=20 >=20 > Snicerely yours >=20 > M.Haghdadi >=20 --=20 Dan Maftei, Assistant Professor, Faculty of Chemistry/Department of Chemistry University Alexandru Ioan Cuza Iasi Bd. Carol 1, Nr. 11, 700506 Iasi, Romania Tel: +40 232 201307 E-mail(s): dan.maftei,chem.uaic.ro dan.maftei,uaic.ro -=3D This is automatically added to each message by the mailing script =3D-=C2=A0 =C2=A0 =C2=A0=C2=A0 =C2=A0 =C2=A0Subscribe/Unsubscribe:=20 =C2=A0 =C2=A0 =C2=A0Job: http://www.ccl.net/jobs=20=C2=A0 =C2=A0 =C2=A0--0-1669035911-1314346582=:20014 Content-Type: text/html; charset=utf-8 Content-Transfer-Encoding: quoted-printable
Dear Dan,
Thank you so much for replying to my question, bur realy I need the wa= y to calculate the molecular orbital coeficient by using the output  o= f gaussian just with a simple calculate.
I express my thank for your help.
Regards
M.Haghdadi

--- On Fri, 26/8/11, Dan Maftei dan.maftei{=3D}ua= ic.ro <owner-chemistry**ccl.net> wrote:

From: Dan Maftei dan.maftei{=3D}uaic.ro <owner= -chemistry**ccl.net>
Subject: CCL:G: molecular orbital coeficient
T= o: "Haghdadi, Mina " <mhaghdadi2**yahoo.co.uk>
Date: Friday= , 26 August, 2011, 7:08


Sent to CCL by: Dan Maftei [dan.maftei-#-uaic.ro= ]
Hello,

If looking for a tool to extract MO coefficients for a s= pecific
combination of atom/MO, you may construct a shell command. Instr= uctions
on how to do that using grep (UNIX/Linux) follow:

- ident= ify (manually) the index assigned to the atomic orbital of your
atom of = interest: e.g. in your log file fragment below 2px of the second
atom (C= ) has the index 12.
Then, doing a
grep "^ 12.*2PX" filename.log
wi= ll give you the 2px of C2 coefficients in ALL the MO's: 7 columns
contai= ning the atomic orbital index, it's symbol and five coefficients.
Betwee= n the quotes the search term begins with ^ (beginning of line).

- af= ter practicing with the command(s) above, try searching (using
egrep) bo= th eigenvalues and eigenvectors (coefficients):

egrep "(EIGENVALUES = -- |^ 12.*2PX)" filename.log

Brackets combined with | means "either... or" (will search for both
terms). This command will give you= alternating lines containing the
eigenvalues and AO no. 12 (C2 2PX) coe= fficients.

- finally, if interested in a specific MO (e.g. HOMO), do= an extended
grep (egrep) after the MO eigenvalue (e.g. -0.29483 in your= example, or
simply 29843, it should work) and the eigenvector:

e= grep "(EIGENVALUES -- .*29483|^ 12.*2PX)" filename.log

The last comm= and should output two lines containing
EIGENVALUES --    -0.38= 683  -0.35634  -0.34607  -0.33026  -0.29483
12 =       2PX         0.01139&nbs= p;  0.01483   0.00078   0.02370&nbs= p; -0.00989

Further, if you only need the last coefficient (as HOMO = is on the last
column, identified by hand), first append a grep command = using the pipe
symbol to keep only the coefficients line, followed by an awk construct
to extract the coefficient from the 7th co= lumn:

egrep "(EIGENVALUES -- .*29483|^ 12.*2PX)" filename.log | grep= "2PX" |
awk '{print $7}'

(the last statement should be a single = command, but it may appear
wrapped by your mail client or by CCL). This = sould return:
-0.00989

If looking for advanced log processing too= ls, you may consider
programming some Perl. For simpler tasks, a combina= tion of widely
available UNIX/Linux tools (such are grep, awk, cut, tail= and so on...)
usually suffice.

I hope this helped.

Regard= s,
Dan.




On 08/26/2011 08:54 AM, Mina Haghdadi mhaghda= di2||yahoo.co.uk wrote:
> Hi,
>
> I would like know how = can I find the molcular orbital coeficients in
> output file of Gauss= ian. Ofcourse I use pop=3Dregular in input file and in
> out put file= I take this part
>
> 
>
>    EIGENVALUES --    -0.38683  -0.35634  -0.34607&= nbsp; -0.33026  -0.29483
>    1 1   C&n= bsp; 1S         -0.02238   0.0= 0045  -0.00002  -0.00042  -0.00029
>    2&nb= sp;       2S          0.05576 = -0.00137   0.00004   0.00017  &nbs= p;0.00019
>    3        2PX   = ;      0.17700   0.01997  &nbs= p;0.00119  -0.00327  -0.02460
>    4   =     2PY        -0.03947   0.1= 2164   0.00574  -0.00920  -0.14166
>  &= nbsp; 5        2PZ        -0.00320&= nbsp; -0.16973  -0.00809   0.01784   0.20415
>  &= nbsp; 6        3S          0.0= 5002   0.01252   0.00071   0.0= 1267  -0.00385
>    7        3PX&n= bsp;       -0.03736   0.00638  &nbs= p;0.00066  -0.01027  -0.01634
>    8   =     3PY         0.06700  = ; 0.10300   0.00641  -0.01918  -0.13449
&g= t;    9        3PZ       =   0.04390  -0.14759  -0.00977   0.02527&= nbsp;  0.18949
>   10 2   C&n= bsp; 1S         -0.00989   0.0= 0139   0.00004  -0.00033  -0.00076
>   11        2S  &= nbsp;       0.01879  -0.00242  -0.00005  = ; 0.00219   0.00166
>   12  &= nbsp;     2PX         0.01139 =   0.01483   0.00078   0.02370 = -0.00989
>   13        2PY  =        0.01944   0.04012  = ; 0.00259   0.13738  -0.02795
>  &= nbsp;14        2PZ        &nbs= p;0.02065  -0.06147  -0.00380  -0.20069   0.0= 3882
>   15        3S   =       0.09992  -0.01913  -0.00097  -0.00366&= nbsp;  0.01288
>   16        3PX         0.03224  = ; 0.01849   0.00080   0.02157  -0.0= 1434
>   17        3PY   = ;      0.01495   0.02231  &nbs= p;0.00071   0.11190  -0.01903
>   = 18        3PZ         0.0= 1884  -0.04904  -0.00208  -0.17542   0.03003<= BR>>   19 3   C  1S    &nbs= p;     0.00010  -0.00406  -0.00017  -0.00178 =   0.00208
>   20        = 2S          0.00357   0.00641 =   0.00026   0.00484  -0.00211
> &n= bsp; 21        2PX         0.00517  -0.02490  -0.00096   0= .01564   0.02312
>   22    &n= bsp;   2PY        -0.00328  -0.04594  -0= .00140   0.14848   0.09448
>  = ; 23        2PZ        &n= bsp;0.00287   0.09406   0.00315  -0.2012= 2  -0.14755
>   24        3S&= nbsp;         0.00635   0.04900 &nb= sp; 0.00226   0.01737  -0.03383
>  = ; 25        3PX        &n= bsp;0.00497  -0.01706  -0.00066   0.00953 &nb= sp; 0.01503
>   26        3PY=         -0.01261  -0.02788  -0.00033   0.12999   0.07671
> &n= bsp; 27        3PZ        -0.0= 0534   0.08964   0.00281  -0.17202 = -0.14328
>   28 4   C  1S  &= nbsp;       0.00211   0.00362  &nbs= p;0.00015   0.00217  -0.00131
>   = 29        2S         -0.0= 0342  -0.01102  -0.00047  -0.00743   0.00466<= BR>>   30        2PX    &nb= sp;   -0.00589   0.00121   0.00001 =   0.00023   0.00443
>   31&nb= sp;       2PY        -0.00663  -0.1= 2446  -0.00549  -0.03615   0.10450
>   32   =     2PZ        -0.00607   0.1= 5313   0.00686   0.02301  -0.15387
&g= t;   33        3S      &n= bsp;  -0.01343  -0.00474  -0.00015   0.0= 0145  -0.00147
>   34        = 3PX        -0.01852  -0.04079  -0.00196 = -0.01604   0.03598
>   35   =     3PY        -0.00680  -0.06160 = -0.00288  -0.00720   0.06950
>   = 36        3PZ        -0.00506 =   0.11383   0.00554   0.02454 = -0.11911
>
>  .....
>
> Which the last column is according to HOMO but I want to know for
> example fo= r C11 what's molecular orbital coeficient? While there are
> some num= bers for C 1s, C2s,=E2=80=A6. I want just one number for C or N,... How
= > can analysis these numbers.
>
> I express my thanks for y= our time and generous help.
>
> 
>
> Snicer= ely yours
>
> M.Haghdadi
>


--
Dan Maftei= ,
Assistant Professor,
Faculty of Chemistry/Department of ChemistryUniversity Alexandru Ioan Cuza Iasi
Bd. Carol 1, Nr. 11, 700506 Iasi, = Romania

Tel: +40 232 201307
E-mail(s):
dan.maftei,chem.uaic.ro=
dan.maftei,uaic.ro



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--0-1669035911-1314346582=:20014-- From owner-chemistry@ccl.net Fri Aug 26 09:03:00 2011 From: "Jussi Lehtola jussi.lehtola^^^helsinki.fi" To: CCL Subject: CCL:G: molecular orbital coeficient Message-Id: <-45341-110826081830-13599-GPYp2hAoZfmWtqoHr3Mxcg/a\server.ccl.net> X-Original-From: Jussi Lehtola Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=UTF-8 Date: Fri, 26 Aug 2011 15:18:20 +0300 Mime-Version: 1.0 Sent to CCL by: Jussi Lehtola [jussi.lehtola###helsinki.fi] On Fri, 26 Aug 2011 06:54:27 +0100 (BST) "Mina Haghdadi mhaghdadi2||yahoo.co.uk" wrote: >Hi, > >I would like know how can I find the molcular orbital coeficients in >output file of Gaussian. Ofcourse I use pop=regular in input file and >in out put file I take this part > > EIGENVALUES -- -0.38683 -0.35634 -0.34607 -0.33026 -0.29483 > 1 1 C 1S -0.02238 0.00045 -0.00002 -0.00042 -0.00029 > 2 2S 0.05576 -0.00137 0.00004 0.00017 0.00019 > 3 2PX 0.17700 0.01997 0.00119 -0.00327 -0.02460 > 4 2PY -0.03947 0.12164 0.00574 -0.00920 -0.14166 > 5 2PZ -0.00320 -0.16973 -0.00809 0.01784 0.20415 > 6 3S 0.05002 0.01252 0.00071 0.01267 -0.00385 > 7 3PX -0.03736 0.00638 0.00066 -0.01027 -0.01634 > 8 3PY 0.06700 0.10300 0.00641 -0.01918 -0.13449 > 9 3PZ 0.04390 -0.14759 -0.00977 0.02527 0.18949 (clip) The output you gave above lists the molecular orbital coefficients for each of the atomic basis functions. For the first orbital with energy -0.38683 the coefficient for the 1S basis function on C1 is -0.02238, the coefficient for the 2S basis function on the same atom is 0.05576 and so on. >Which the last column is according to HOMO but I want to know for >example for C11 what's molecular orbital coeficient? While there are >some numbers for C 1s, C2s,…. I want just one number for C or N,... How >can analysis these numbers. There is no "single" number for the MO coefficient of a whole atom. What you probably want is to do population analysis, for instance Mulliken population analysis, which is done by pop=regular. This gives out a single number that you can interpret, e.g., as the charge localized on the given atom. Just scroll down your log file to find the "Condensed to atoms (all electrons)" or "Mulliken atomic charges" bit. -- -------------------------------------------------------- Mr. Jussi Lehtola, M. Sc. Doctoral Student jussi.lehtola]_[helsinki.fi Department of Physics http://www.helsinki.fi/~jzlehtol University of Helsinki Office phone: +358 9 191 50 632 Finland -------------------------------------------------------- Jussi Lehtola, FM Tohtorikoulutettava jussi.lehtola]_[helsinki.fi Fysiikan laitos http://www.helsinki.fi/~jzlehtol Helsingin Yliopisto Työpuhelin: (0)9 191 50 632 -------------------------------------------------------- From owner-chemistry@ccl.net Fri Aug 26 10:13:00 2011 From: "Dan Maftei dan.maftei ~ uaic.ro" To: CCL Subject: CCL:G: G09: SCRF error Message-Id: <-45342-110826021057-13718-H1vothDqOzZrBNL3Ismp1A~~server.ccl.net> X-Original-From: Dan Maftei Content-Type: multipart/mixed; boundary="------------000105030205050101060108" Date: Fri, 26 Aug 2011 09:10:44 +0300 MIME-Version: 1.0 Sent to CCL by: Dan Maftei [dan.maftei{:}uaic.ro] This is a multi-part message in MIME format. --------------000105030205050101060108 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Dear Vera, Replace the StateSpecific option in SCRF with ExternalIteration. I have no idea why it's not working as stated in www.gaussian.com/g_tech/g_ur/k_scrf.htm Regards, Dan On 08/24/2011 03:54 PM, Vera Cathrine vera.cathrine|a|yahoo.com wrote: > Sent to CCL by: "Vera Cathrine" [vera.cathrine[a]yahoo.com] > Dear All, > > During a state-specific SCRF calculation using G09 with following route (according to www.gaussian.com/g_tech/g_ur/k_scrf.htm) > > %chk=a1.chk > #P B3LYP/6-31G(d) TD=(Read,NStates=6,Root=1) SCRF=(Solvent=Ethanol,StateSpecific,Read) Geom=Check Guess=Read Nosym > > Title Card Required > > -1 1 > > NonEq=write > > > I got this strange error: > > No NMR shielding tensors so no spin-rotation constants. > PCMU: Requested matrix not present on file. > Error termination via Lnk1e in /home/vera/g09/l601.exe at Wed Aug 24 14:00:58 2011. > > > Is there anybody have any idea what is going on here? > Thanks > Vera> > -- Dan Maftei, Assistant Professor, Faculty of Chemistry/Department of Chemistry University Alexandru Ioan Cuza Iasi Bd. 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/4jBYLsbUjYqkquosf7rIeWpgGKlduYRyWHogq8n2REvvZ9eW37zA7p9wCXRSiNv E5sGw5Krb86fl78gjSJj6Bbtk5rzI+qmwAloXMI+Sh+VDpxBMwxxRC6We65g8c64 wHsHI2QMrHWhVwT6KHG67YQ2bz72lUYraCLYJWMe4riDcqlOPXWEx7g7zNyFW3pS PFf1bSxAniKjuzHOqYcvW4R0mbgq0SU5k9YzGGdySMG/TlSL79Nt/PI0tjjJ3zVZ wZFRFOfPcPFYXzfViwtPzuyBggbXMhmISQQYEQIACQUCSOs7TAIbDAAKCRCuzeA+ 9ZuJg0zDAJ9yNfoMzjmmu6WA9/VB/CnoAELnnQCfZDR6d4z8OoXO/kJtY48tUFuF 4Y0= =Lm3B -----END PGP PUBLIC KEY BLOCK----- --------------000105030205050101060108-- From owner-chemistry@ccl.net Fri Aug 26 10:48:00 2011 From: "Jussi Lehtola jussi.lehtola[A]helsinki.fi" To: CCL Subject: CCL:G: molecular orbital coeficient Message-Id: <-45343-110826065105-16096-DwZQaq5Y+6ajVz7UfU567g---server.ccl.net> X-Original-From: Jussi Lehtola Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=UTF-8 Date: Fri, 26 Aug 2011 13:50:36 +0300 Mime-Version: 1.0 Sent to CCL by: Jussi Lehtola [jussi.lehtola%x%helsinki.fi] On Fri, 26 Aug 2011 06:54:27 +0100 (BST) "Mina Haghdadi mhaghdadi2||yahoo.co.uk" wrote: >Hi, > >I would like know how can I find the molcular orbital coeficients in >output file of Gaussian. Ofcourse I use pop=regular in input file and >in out put file I take this part > > EIGENVALUES -- -0.38683 -0.35634 -0.34607 -0.33026 -0.29483 > 1 1 C 1S -0.02238 0.00045 -0.00002 -0.00042 -0.00029 > 2 2S 0.05576 -0.00137 0.00004 0.00017 0.00019 > 3 2PX 0.17700 0.01997 0.00119 -0.00327 -0.02460 > 4 2PY -0.03947 0.12164 0.00574 -0.00920 -0.14166 > 5 2PZ -0.00320 -0.16973 -0.00809 0.01784 0.20415 > 6 3S 0.05002 0.01252 0.00071 0.01267 -0.00385 > 7 3PX -0.03736 0.00638 0.00066 -0.01027 -0.01634 > 8 3PY 0.06700 0.10300 0.00641 -0.01918 -0.13449 > 9 3PZ 0.04390 -0.14759 -0.00977 0.02527 0.18949 (clip) The output you gave above lists the molecular orbital coefficients for each of the atomic basis functions. For the first orbital with energy -0.38683 the coefficient for the 1S basis function on C1 is -0.02238, the coefficient for the 2S basis function on the same atom is 0.05576 and so on. >Which the last column is according to HOMO but I want to know for >example for C11 what's molecular orbital coeficient? While there are >some numbers for C 1s, C2s,…. I want just one number for C or N,... How >can analysis these numbers. There is no "single" number for the MO coefficient of a whole atom. What you probably want is to do population analysis, for instance Mulliken population analysis, which is done by pop=regular. This gives out a single number that you can interpret, e.g., as the charge localized on the given atom. Just scroll down your log file to find the "Condensed to atoms (all electrons)" or "Mulliken atomic charges" bit. -- -------------------------------------------------------- Mr. Jussi Lehtola, M. Sc. Doctoral Student jussi.lehtola(~)helsinki.fi Department of Physics http://www.helsinki.fi/~jzlehtol University of Helsinki Office phone: +358 9 191 50 632 Finland -------------------------------------------------------- Jussi Lehtola, FM Tohtorikoulutettava jussi.lehtola(~)helsinki.fi Fysiikan laitos http://www.helsinki.fi/~jzlehtol Helsingin Yliopisto Työpuhelin: (0)9 191 50 632 -------------------------------------------------------- From owner-chemistry@ccl.net Fri Aug 26 11:22:00 2011 From: "Reinaldo Pis Diez reinaldo.pisdiez===gmail.com" To: CCL Subject: CCL: CAS orbital selection Message-Id: <-45344-110826092951-2662-2S2NfeZBnB4bywAoHJMPQQ#server.ccl.net> X-Original-From: Reinaldo Pis Diez Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Fri, 26 Aug 2011 10:29:39 -0300 MIME-Version: 1.0 Sent to CCL by: Reinaldo Pis Diez [reinaldo.pisdiez^-^gmail.com] Dear Peter, Have a look at a paper by Mark Gordon and others, J Chem Phys 110 (1999) 4199, in which they show how natural orbitals obtained from single-reference correlated methods can be used a priori to diagnose the multiconfigurational character of a wavefunction. Hope this helps. Regards, Reinaldo On 08/26/2011 04:21 AM, Peeter Burk burk::ut.ee wrote: > Sent to CCL by: "Peeter Burk" [burk_._ut.ee] > Dear CAS experts, > > I am trying my first CAS calculations and having some problems connected with active orbital selection (as expected). I understand that for choosing right orbitals one should have enough knowledge about the system under study or enough time to try all reasonable (?) active orbital combinations. I am trying the later approach to get some experience by trial and error on some simple systems. Perhaps you can help me with the following questions: > > 1. Is there a a posteriori indicator that I have included only the needed orbitals (after I have tried enough combinations)? C. Cramer has a statement in his Essentials of Computational Chemistry that A reasonable rule of thumb is that any orbital having an occupation number greater than 1.98 or less than 0.02 is not important enough to include in the CAS space. However, I find that even for water (as a test case at CAS(8,8)/cc-pvdz level) there are 2 virtual orbitals with occupancies above that threshold (0.246 and 0.236), two occupied orbitals with occupancies less than 1.98 (1.977 and 1.975), and some more with occupancies not far from those tresholds. I suspect that for more complicated systems the picture will be even more unclear... > 2. Similarly, is there some a posteriori indicator that the multideterminant approach was even needed? Chemical intuition (and wavefunction instability at RHF/UHF level) can be used for predicting the possible need for CAS treatment, but is there a clear indication after performing the calculation that CAS was needed (like no imaginary frequencies is indicator for the minimum on the PES)? > > Best regards > Peeter Burk > University of Tartu, Estonia> > > From owner-chemistry@ccl.net Fri Aug 26 11:57:00 2011 From: "Billy McCann bwm0005]![tigermail.auburn.edu" To: CCL Subject: CCL:G: Gaussian09 frequency job failed Message-Id: <-45345-110826091410-30479-ydE9fsujSd52x5eWAw+jrw[*]server.ccl.net> X-Original-From: Billy McCann Content-Language: en-US Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="us-ascii" Date: Fri, 26 Aug 2011 13:13:55 +0000 MIME-Version: 1.0 Sent to CCL by: Billy McCann [bwm0005]![tigermail.auburn.edu] Francisco, Was there a time limit placed upon the calculation? How large of a scratch directory do you have? (Some of my MP2 frequency calculations have rwf files in the hundreds of gigabytes.) Have you tried to restart the frequency from the checkpoint or rwf file according to [1]? Any other information would be helpful. [1] http://www.gaussian.com/g_tech/g_ur/k_restart.htm ---------------- Billy -----Original Message----- > From: owner-chemistry+bwm0005==auburn.edu:-:ccl.net [mailto:owner-chemistry+bwm0005==auburn.edu:-:ccl.net] On Behalf Of Francisco Nu ez fnunez%a%klingon.uab.es Sent: Wednesday, August 24, 2011 6:54 AM To: Billy McCann Subject: CCL:G: Gaussian09 frequency job failed Sent to CCL by: "Francisco Nu ez" [fnunez . klingon.uab.es] Hi all, I have a problem with a frequency calculations in Gaussian09. I am doing a freq calculations on a large systems (1247 basis functions, basis set 6-311+G(d,p)) and the calculations start apparently well, but suddenly the job dies without any error warning. This is a the final part of the .out file: 15 vectors produced by pass 48 Test12= 1.81D-13 1.00D-09 XBig12= 3.97D-15 1.57D-09. 14 vectors produced by pass 49 Test12= 1.81D-13 1.00D-09 XBig12= 4.15D-15 1.43D-09. 14 vectors produced by pass 50 Test12= 1.81D-13 1.00D-09 XBig12= 8.50D-15 2.22D-09. 14 vectors produced by pass 51 Test12= 1.81D-13 1.00D-09 XBig12= 7.86D-15 1.91D-09. 14 vectors produced by pass 52 Test12= 1.81D-13 1.00D-09 XBig12= 5.79D-15 1.61D-09. 14 vectors produced by pass 53 Test12= 1.81D-13 1.00D-09 XBig12= 8.42D-15 1.91D-09. 14 vectors produced by pass 54 Test12= 1.81D-13 1.00D-09 XBig12= 7.61D-15 2.17D-09. 14 vectors produced by pass 55 Test12= 1.81D-13 1.00D-09 XBig12= 1.46D-14 2.64D-09. 14 vectors produced by pass 56 Test12= 1.81D-13 1.00D-09 XBig12= 7.57D-15 1.98D-09. 14 vectors produced by pass 57 Test12= 1.81D-13 1.00D-09 XBig12= 1.06D-14 2.29D-09. 14 vectors produced by pass 58 Test12= 1.81D-13 1.00D-09 XBig12= 9.83D-15 2.45D-09. 14 vectors produced by pass 59 Test12= 1.81D-13 1.00D-09 XBig12= 9.99D-15 2.14D-09. 14 vectors produced by pass 60 Test12= 1.81D-13 1.00D-09 XBig12= 5.35D-15 1.63D-09. 6 vectors produced by pass 61 Test12= 1.81D-13 1.00D-09 XBig12= 2.63D-15 1.41D-09. Applied DIIS recursively to reduced A of dimension 8080. Mon Aug 22 04:25:03 CEST 2011 I have tried to run the calculations by splitting the RWF scrath file but all attempts were unsuccessful. I appreciate any help Francisco Nuez Zarur Autonomous University of Barcelona Spainhttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt From owner-chemistry@ccl.net Fri Aug 26 12:32:01 2011 From: "Soren Eustis soreneustis- -gmail.com" To: CCL Subject: CCL:G: G09: SCRF error Message-Id: <-45346-110826120111-5056-C7FUfj+ZWgxVGhoEKEGePg!A!server.ccl.net> X-Original-From: Soren Eustis Content-transfer-encoding: 7bit Content-type: text/plain; charset="US-ASCII" Date: Fri, 26 Aug 2011 10:00:56 +0200 Mime-version: 1.0 Sent to CCL by: Soren Eustis [soreneustis||gmail.com] This is a bug in the early release version of G09. StateSpecific is equivalent to ExternalIteration, but prior to B.01 the program faults if the StateSpecific keyword is used. Thus, replacing it with ExternalIteration in the route effectively bypasses this issue with no change in functionality. Best, Soren On 8/26/11 8:10 , "Dan Maftei dan.maftei ~ uaic.ro" wrote: >Dear Vera, > >Replace the StateSpecific option in SCRF with ExternalIteration. > >I have no idea why it's not working as stated in >www.gaussian.com/g_tech/g_ur/k_scrf.htm > >Regards, >Dan > >On 08/24/2011 03:54 PM, Vera Cathrine vera.cathrine|a|yahoo.com wrote: >> Sent to CCL by: "Vera Cathrine" [vera.cathrine[a]yahoo.com] >> Dear All, >> >> During a state-specific SCRF calculation using G09 with following route >>(according to www.gaussian.com/g_tech/g_ur/k_scrf.htm) >> >> %chk=a1.chk >> #P B3LYP/6-31G(d) TD=(Read,NStates=6,Root=1) >>SCRF=(Solvent=Ethanol,StateSpecific,Read) Geom=Check Guess=Read Nosym >> >> Title Card Required >> >> -1 1 >> >> NonEq=write >> >> >> I got this strange error: >> >> No NMR shielding tensors so no spin-rotation constants. >> PCMU: Requested matrix not present on file. >> Error termination via Lnk1e in /home/vera/g09/l601.exe at Wed Aug 24 >>14:00:58 2011. >> >> >> Is there anybody have any idea what is going on here? >> Thanks >> Vera> >> > > >-- >Dan Maftei, >Assistant Professor, >Faculty of Chemistry/Department of Chemistry >University Alexandru Ioan Cuza Iasi >Bd. Carol 1, Nr. 11, 700506 Iasi, Romania > >Tel: +40 232 201307 >E-mail(s): >dan.maftei{=}chem.uaic.ro >dan.maftei{=}uaic.ro