Subject: Unused basis function in g98?

From: Jens Antony <[email-masked]>
Date: Fri, 14 Jan 2000 17:17:46 +0100 (MET)

Dear CCL!

Comparing the HF energies of Gaussian98 with Gaussian94, DALTON, and
MOLCAS we observe a difference of about 0.01 a.u. with Gaussian94,
DALTON, and MOLCAS having the same lower energy. We see this for the
Cd ion and for cadmium containing molecules.

We use the Gen keyword to invoke Kelloe and Sadlej's contracted basis for
Cd (input below). Looking into the output with Pop=Full we find that
Gaussian98 apparently does not use basis function no. 4 of s-type (part of
density matrix below). It occurs for revisions A5 and A7 on both LINUX and
SGI machines.

Is this a bug in g98 and if so when does it occur?

Thanks for your help.

Sincerely,

Jens Antony                               Phone: +45 35 282304
The Agricultural University               Fax: +45 35 282350
Department of Mathematics and Physics     Email: [email-masked]
Thorvaldsensvej 40, DK-1871 Frederiksberg C, Denmark

----Input file----
# RHF/Gen SCF=Tight Pop=Full

Cd(2+), contracted basis set of Kelloe and Sadlej.

2 1
Cd

Cd 0
S     12 1.00
0.26966473E+07  0.730732856596E-04
0.39716818E+06  0.586111122275E-03
0.87165314E+05  0.327460158752E-02
0.23333882E+05  0.148409819624E-01
0.71327509E+04  0.559387681944E-01
0.24263210E+04  0.167181849290E+00
0.90602687E+03  0.351326203876E+00
0.36744488E+03  0.396088822294E+00
0.15964308E+03  0.151260809786E+00
0.64314338E+02  0.770121628963E-02
0.29090498E+02 -0.329872108705E-03
0.10383109E+02  0.442936274846E-04
S     12 1.00
0.26966473E+07 -0.235289795691E-04
0.39716818E+06 -0.189518227083E-03
0.87165314E+05 -0.105600953726E-02
0.23333882E+05 -0.485720292215E-02
0.71327509E+04 -0.186383053168E-01
0.24263210E+04 -0.603975582105E-01
0.90602687E+03 -0.148516527385E+00
0.36744488E+03 -0.247376041367E+00
0.15964308E+03 -0.745082369845E-01
0.64314338E+02  0.545881710767E+00
0.29090498E+02  0.560877305158E+00
0.10383109E+02  0.777870638928E-01
S     12 1.00
0.26966473E+07  0.102647414037E-04
0.39716818E+06  0.824357557411E-04
0.87165314E+05  0.461436857404E-03
0.23333882E+05  0.211360226578E-02
0.71327509E+04  0.819325458923E-02
0.24263210E+04  0.265892310549E-01
0.90602687E+03  0.678580053691E-01
0.36744488E+03  0.116937516057E+00
0.15964308E+03  0.442607484747E-01
0.64314338E+02 -0.414861712118E+00
0.29090498E+02 -0.566116110017E+00
0.10383109E+02  0.579764716516E+00
S     12 1.00
0.26966473E+07 -0.433151010814E-05
0.39716818E+06 -0.348411891038E-04
0.87165314E+05 -0.194612306912E-03
0.23333882E+05 -0.894076851367E-03
0.71327509E+04 -0.345657689891E-02
0.24263210E+04 -0.112883161576E-01
0.90602687E+03 -0.287749040029E-01
0.36744488E+03 -0.506894810558E-01
0.15964308E+03 -0.185387284584E-01
0.64314338E+02  0.191594425263E+00
0.29090498E+02  0.299139965036E+00
0.10383109E+02 -0.444927327927E+00
S     1 1.00
0.51857168E+01  0.100000000000E+01
S     1 1.00
0.17235995E+01  0.100000000000E+01
S     1 1.00
0.74367230E+00  0.100000000000E+01
S     1 1.00
0.32086800E+00  0.100000000000E+01
S     1 1.00
0.11726350E+00  0.100000000000E+01
S     1 1.00
0.42439500E-01  0.100000000000E+01
S     1 1.00
0.15360000E-01  0.100000000000E+01
P     9 1.00
0.18879856E+05  0.352056537461E-03
0.45781388E+04  0.296779833535E-02
0.14846041E+04  0.167402281640E-01
0.56323368E+03  0.626626464120E-01
0.34065261E+03  0.381805732719E-01
0.19501957E+03  0.235740567245E+00
0.84455826E+02  0.434542114596E+00
0.37130829E+02  0.336302173262E+00
0.14452454E+02  0.579846174931E-01
P     9 1.00
0.18879856E+05  0.162559580808E-03
0.45781388E+04  0.132051649367E-02
0.14846041E+04  0.787530556181E-02
0.56323368E+03  0.279775620170E-01
0.34065261E+03  0.226943296951E-01
0.19501957E+03  0.112163336051E+00
0.84455826E+02  0.246877046881E+00
0.37130829E+02  0.917250735751E-01
0.14452454E+02 -0.517705353797E+00
P     9 1.00
0.18879856E+05  0.642288278956E-04
0.45781388E+04  0.537917303232E-03
0.14846041E+04  0.311194435438E-02
0.56323368E+03  0.117363062868E-01
0.34065261E+03  0.804164054103E-02
0.19501957E+03  0.474681008867E-01
0.84455826E+02  0.100139319972E+00
0.37130829E+02  0.352881373448E-01
0.14452454E+02 -0.319716907453E+00
P     1 1.00
0.62890997E+01  0.100000000000E+01
P     1 1.00
0.20519356E+01  0.100000000000E+01
P     1 1.00
0.74386970E+00  0.100000000000E+01
P     1 1.00
0.11726350E+00  0.100000000000E+01
P     1 1.00
0.42439500E-01  0.100000000000E+01
P     1 1.00
0.15360000E-01  0.100000000000E+01
D     6 1.00
0.57877186E+03 -0.395919065661E-02
0.16731679E+03 -0.356613533181E-01
0.59938384E+02 -0.164630942248E+00
0.23520380E+02 -0.406205599609E+00
0.94516036E+01 -0.475099878411E+00
0.36396557E+01 -0.153299795527E+00
D     6 1.00
0.57877186E+03 -0.135724351179E-02
0.16731679E+03 -0.122402873171E-01
0.59938384E+02 -0.578853510528E-01
0.23520380E+02 -0.141738707556E+00
0.94516036E+01 -0.138268004472E+00
0.36396557E+01  0.224173848705E+00
D     1 1.00
0.13373112E+01  0.100000000000E+01
D     1 1.00
0.4185349E+00   0.100000000000E+01
D     1 1.00
0.1309880E+00   0.100000000000E+01
F     2 1.00
0.3639656E+01   0.116442000000E+00
0.1337311E+01   0.505667000000E+00
F     2 1.00
0.4185350E+00   0.597537000000E+00
0.1309880E+00   0.112968000000E+00
****

----g98----
SCF Done:  E(RHF) =  -5464.24520496     A.U. after    9 cycles
 
DENSITY MATRIX.
                           1         2         3         4         5
   1 1   Cd 1S          2.00090
   2        2S          0.00699   2.08740
   3        3S          0.01613   0.12412   0.93376
   4        4S          0.00000   0.00000   0.00000   0.00000
   5        5S          0.03384   0.22472   1.42425   0.00000   2.32099
   6        6S         -0.03418  -0.25085  -0.54407   0.00000  -1.22141
   7        7S         -0.02451  -0.19657  -0.46267   0.00000  -0.96491
   8        8S         -0.00146  -0.00689  -0.01779   0.00000  -0.04572
   9        9S          0.00001  -0.00179  -0.00322   0.00000  -0.00366
  10       10S         -0.00001   0.00072   0.00124   0.00000   0.00128
  11       11S          0.00000  -0.00020  -0.00034   0.00000  -0.00033

----g94----
SCF Done:  E(RHF) =  -5464.25163145     A.U. after    9 cycles
 
DENSITY MATRIX.
                           1         2         3         4         5
   1 1   Cd 1S          2.00004
   2        2S          0.00004   2.03214
   3        3S          0.00006  -0.00326   0.63819
   4        4S          0.00003  -0.00311  -0.00545   0.17567
   5        5S         -0.00012  -0.03521   0.81477  -0.44894   2.15325
   6        6S          0.00005   0.01125   0.07088   0.45920  -1.06705
   7        7S         -0.00006  -0.00960  -0.02462   0.37064  -0.96359
   8        8S          0.00003   0.00452   0.00917   0.00532  -0.00197
   9        9S         -0.00001  -0.00198  -0.00377   0.00730  -0.02306
  10       10S          0.00000   0.00086   0.00160  -0.00325   0.01016
  11       11S          0.00000  -0.00025  -0.00046   0.00095  -0.00298