From owner-chemistry@ccl.net Wed Jul 16 04:48:00 2008 From: "Andrew R Turner andrew.turner{:}ed.ac.uk" To: CCL Subject: CCL:G: PCM errors (input included) Message-Id: <-37357-080716044052-14349-+oVlbHnDpQb91BYMCNvVHA _ server.ccl.net> X-Original-From: Andrew R Turner Content-Disposition: inline Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=ISO-8859-1; DelSp="Yes"; format="flowed" Date: Wed, 16 Jul 2008 08:56:22 +0100 MIME-Version: 1.0 Sent to CCL by: Andrew R Turner [andrew.turner||ed.ac.uk] Hi Cassandra, You could try massaging the PCM parameters a bit to see if that helps. =20 Problems with PCM calculations in Gaussian are often down to the =20 cavity mesh being too rough or fine. See https://www.wiki.ed.ac.uk/x/7YG0 for some initial values to try. Cheers Andy Quoting "Cassandra D Churchill cassandra.churchill##uleth.ca" =20 : > > Sent to CCL by: "Cassandra D Churchill" [cassandra.churchill]~[uleth.ca] > I am running PCM single point calculations in a variety of solvents =20 > and these errors come up. I have 2 ring systems separated by more =20 > than 7 A. I have tried using the nosymmcav keyword and gave it more =20 > memory but this doesnt help. Im using MP2 /6-31G*(0.25). Does anyone =20 > have an idea what these errors are and how to fix them? Input and =20 > errors are included. > > Input #1 > %rwf=3D1.rwf, 40GB > %nosave > %mem=3D1750MB > %nproc=3D4 > #mp2/6-31G extrabasis 6d gfinput SCF=3Dtight scrf=3D(PCM, solvent=3Dthf, r= ead) > > 3methyladenine 13 dimer interaction SP in THF > > 0 1 > C 0.63359 1.78579 2.93125 > C -0.61337 2.36612 2.93125 > C 0.43709 0.36906 2.93125 > N -1.57603 1.37788 2.93125 > C -0.96757 0.14242 2.93125 > C 1.30090 -0.74310 2.93125 > C -1.52498 -1.14292 2.93125 > C 0.75416 -2.01841 2.93125 > C -0.64459 -2.21682 2.93125 > C 1.43346 -0.70420 -3.76875 > C 0.21536 -1.38777 -3.76875 > C -0.98568 -0.67464 -3.76875 > C -0.96862 0.72205 -3.76875 > C 0.24948 1.40562 -3.76875 > C 1.45052 0.69250 -3.76875 > H -0.89795 3.41065 2.93125 > H -2.57444 1.53765 2.93125 > H 2.38025 -0.60277 2.93125 > H -2.60234 -1.29724 2.93125 > H 1.41108 -2.88498 2.93125 > H -1.03919 -3.23018 2.93125 > H 1.57748 2.31542 2.93125 > H -1.90365 1.27723 -3.76875 > H -1.93400 -1.20681 -3.76875 > H 0.20207 -2.47512 -3.76875 > H 2.36849 -1.25938 -3.76875 > H 2.39884 1.22467 -3.76875 > H 0.26277 2.49297 -3.76875 > > C N 0 > D 1 1.0 > 0.25 1.0 > **** > > nosymmcav > > > Error #1 > Polarizable Continuum Model (PCM) > =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D > Model : PCM. > Atomic radii : UA0 (Simple United Atom Topological Model). > Polarization charges : Total charges. > Charge compensation : None. > Solution method : Matrix inversion. > Cavity : GePol (RMin=3D0.200 OFac=3D0.890). > Default sphere list used, NSphG=3D 15. > Tesserae with average area of 0.200 Ang**2. > Solvent : THF, Eps =3D 7.580000 > Eps(inf)=3D 1.971000 > RSolv =3D 2.560000 Ang. > =20 > --------------------------------------------------------------------------= ---- > Consistency failure #1 in Separa. > Error termination via Lnk1e in /opt/g03/l301.exe at Tue Jul 15 =20 > 13:33:06 2008. > Job cpu time: 0 days 0 hours 1 minutes 0.8 seconds. > > Input #2 > %rwf=3D1.rwf, 40GB > %nosave > %mem=3D1750MB > %nproc=3D4 > #mp2/6-31G extrabasis 6d gfinput SCF=3Dtight scrf=3D(PCM, solvent=3Dether,= read) > > Adenine 13 dimer interaction SP in Ether > > 0 1 > C -1.78392 0.24463 4.65772 > C -2.26680 0.22608 5.96950 > C -1.36798 0.26061 7.03288 > C 0.00951 0.31353 6.79889 > C 0.48194 0.33168 5.48673 > C -0.40976 0.29742 4.41195 > O -2.72053 0.20865 3.65122 > C 2.30339 0.71312 -5.44254 > C 2.79631 1.02352 -4.19660 > C 1.10485 -0.04164 -5.24357 > N 1.96148 0.49781 -3.23221 > C 0.91515 -0.16110 -3.83852 > C 0.16248 -0.63508 -6.10544 > C -0.17167 -0.84551 -3.27887 > C -0.91587 -1.31416 -5.55648 > C -1.08170 -1.41859 -4.15738 > H 1.55066 0.37274 5.29017 > H 0.70659 0.34031 7.63185 > H -1.74677 0.24606 8.05201 > H -3.34043 0.18484 6.13004 > H -0.03544 0.31180 3.38903 > H -2.25337 0.22660 2.79732 > H 3.68060 1.58039 -3.91384 > H 2.09816 0.58388 -2.23409 > H 0.27964 -0.56131 -7.18504 > H -0.30067 -0.92674 -2.20124 > H -1.65012 -1.77654 -6.21188 > H -1.93861 -1.95821 -3.76101 > H 2.75017 0.99447 -6.38736 > > C N O 0 > D 1 1.0 > 0.25 1.0 > **** > > nosymmcav > > > > Error #2 > No special actions if energy rises. > Warning! T( 113, 100)=3D0.13323610D+03 is big! > T( 113, 113)=3D0.86534828D+02 T( 100, 100)=3D0.86648478D+02 > Warning! T( 114, 101)=3D0.14551890D+03 is big! > T( 114, 114)=3D0.90795896D+02 T( 101, 101)=3D0.87925354D+02 > Warning! T( 100, 113)=3D0.13981016D+03 is big! > T( 100, 100)=3D0.86648478D+02 T( 113, 113)=3D0.86534828D+02 > Warning! T( 124, 113)=3D0.77888785D+02 is big! > T( 124, 124)=3D0.64736438D+02 T( 113, 113)=3D0.86534828D+02 > Warning! T( 101, 114)=3D0.15584429D+03 is big! > T( 101, 101)=3D0.87925354D+02 T( 114, 114)=3D0.90795896D+02 > Warning! T( 125, 114)=3D0.92387829D+02 is big! > T( 125, 125)=3D0.67564105D+02 T( 114, 114)=3D0.90795896D+02 > Warning! T( 113, 124)=3D0.75953396D+02 is big! > T( 113, 113)=3D0.86534828D+02 T( 124, 124)=3D0.64736438D+02 > Warning! T( 114, 125)=3D0.89198670D+02 is big! > T( 114, 114)=3D0.90795896D+02 T( 125, 125)=3D0.67564105D+02 > Warning! T( 149, 148)=3D0.12218373D+03 is big! > T( 149, 149)=3D0.75780624D+02 T( 148, 148)=3D0.69214890D+02 > Warning! T( 148, 149)=3D0.12118278D+03 is big! > T( 148, 148)=3D0.69214890D+02 T( 149, 149)=3D0.75780624D+02 > Warning! T( 73, 168)=3D0.28730124D+02 is big! > T( 73, 73)=3D0.26131864D+02 T( 168, 168)=3D0.30814081D+02 > Warning! T( 199, 196)=3D0.23783999D+03 is big! > T( 199, 199)=3D0.10841745D+03 T( 196, 196)=3D0.10026247D+03 > Warning! T( 196, 199)=3D0.24427919D+03 is big! > T( 196, 196)=3D0.10026247D+03 T( 199, 199)=3D0.10841745D+03 > Warning! T(1032, 982)=3D0.36313906D+02 is big! > T(1032,1032)=3D0.30522771D+02 T( 982, 982)=3D0.30121232D+02 > Warning! T( 982,1032)=3D0.39408464D+02 is big! > T( 982, 982)=3D0.30121232D+02 T(1032,1032)=3D0.30522771D+02 > Warning! T( 884,1075)=3D0.14413547D+03 is big! > T( 884, 884)=3D-.22231656D+02 T(1075,1075)=3D0.48377619D+02 > Warning! T( 844,1101)=3D0.67572372D+02 is big! > T( 844, 844)=3D0.63073421D+02 T(1101,1101)=3D0.23099183D+02 > Warning! T(1371,1552)=3D0.30703006D+03 is big! > T(1371,1371)=3D0.31055783D+03 T(1552,1552)=3D0.93943730D+01 > Inv2 failed in DMIVCL. > Error termination via Lnk1e in /opt/g03/l502.exe at Tue Jul 15 =20 > 13:27:15 2008. > Job cpu time: 0 days 0 hours 4 minutes 12.9 seconds. > > Input #3 > %rwf=3D1.rwf, 40GB > %nosave > %mem=3D1750MB > %nproc=3D4 > #mp2/6-31G extrabasis 6d gfinput SCF=3Dtight scrf=3D(PCM, solvent=3DCCl4, = read) > > Adenine 1,3 dimer interaction SP in CCl4 > > 0 1 > C 1.79557 0.34365 5.91513 > N 1.37211 0.32738 4.60661 > C 0.63930 0.29923 6.66225 > C 0.00699 0.27495 4.61521 > N -0.47210 0.25653 5.85021 > C -1.39867 0.27857 -3.19418 > C -1.88154 0.26002 -4.50597 > C -0.98272 0.29454 -5.56935 > C 0.39476 0.34746 -5.33536 > C 0.86719 0.36561 -4.02319 > C -0.02450 0.33136 -2.94842 > O -2.33527 0.24259 -2.18769 > H 1.96616 0.35020 3.78761 > H 0.54606 0.29566 7.73971 > H -0.57989 0.25240 3.70664 > H 2.84108 0.38382 6.18273 > H 1.93592 0.40667 -3.82663 > H 1.09185 0.37424 -6.16831 > H -1.36151 0.27999 -6.58847 > H -2.95517 0.21877 -4.66650 > H 0.34982 0.34574 -1.92550 > H -1.86811 0.26053 -1.33379 > > C N O 0 > D 1 1.0 > 0.25 1.0 > **** > > nosymmcav > > > Error #3 > Polarizable Continuum Model (PCM) > =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D > Model : PCM. > Atomic radii : UA0 (Simple United Atom Topological Model). > Polarization charges : Total charges. > Charge compensation : None. > Solution method : Matrix inversion. > Cavity : GePol (RMin=3D0.200 OFac=3D0.890). > Default sphere list used, NSphG=3D 12. > Tesserae with average area of 0.200 Ang**2. > Solvent : Carbontetrachloride, Eps =3D 2.228000 > Eps(inf)=3D 2.129000 > RSolv =3D 2.685000 Ang. > =20 > --------------------------------------------------------------------------= ---- > Excessive number of vertices on a tessera. > Error termination via Lnk1e in /opt/g03/l301.exe at Wed Jul 9 =20 > 13:08:25 2008. > Job cpu time: 0 days 0 hours 0 minutes 17.5 seconds. > File lengths (MBytes): RWF=3D 13 Int=3D 0 D2E=3D 0 Chk=3D = 1 Scr=3D > > Input #4 > %rwf=3D1.rwf, 40GB > %nosave > %mem=3D1750MB > %nproc=3D4 > #mp2/6-31G extrabasis 6d gfinput SCF=3Dtight scrf=3D(PCM, solvent=3DCCl4, = read) > > Adenine 1,3 dimer interaction SP in CCl4 > > 0 1 > C -1.11754 1.32537 3.01875 > C 0.11380 1.93815 3.01875 > C -0.88402 -0.08573 3.01875 > N 1.10200 0.97544 3.01875 > C 0.52608 -0.27552 3.01875 > C -1.71843 -1.22012 3.01875 > C 1.11695 -1.54583 3.01875 > C -1.13849 -2.48068 3.01875 > C 0.26497 -2.64241 3.01875 > C 0.38345 -0.82306 -3.88125 > C -0.85213 -0.17162 -3.88125 > C -0.90575 1.22415 -3.88125 > C 0.27621 1.96847 -3.88125 > C 1.51179 1.31703 -3.88125 > C 1.56541 -0.07874 -3.88125 > H 0.37094 2.98976 3.01875 > H 2.09588 1.16129 3.01875 > H -2.80108 -1.10809 3.01875 > H 2.19798 -1.67190 3.01875 > H -1.77250 -3.36415 3.01875 > H 0.68597 -3.64509 3.01875 > H -2.07498 1.83011 3.01875 > H 0.23447 3.05511 -3.88125 > H -1.86767 1.73132 -3.88125 > H -1.77231 -0.75108 -3.88125 > H 0.42520 -1.90970 -3.88125 > H 2.52733 -0.58591 -3.88125 > H 2.43197 1.89649 -3.88125 > > C N 0 > D 1 1.0 > 0.25 1.0 > **** > > nosymmcav > > > > Error #4 > Polarizable Continuum Model (PCM) > =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D > Model : PCM. > Atomic radii : UA0 (Simple United Atom Topological Model). > Polarization charges : Total charges. > Charge compensation : None. > Solution method : Matrix inversion. > Cavity : GePol (RMin=3D0.200 OFac=3D0.890). > Default sphere list used, NSphG=3D 15. > Tesserae with average area of 0.200 Ang**2. > Solvent : Carbontetrachloride, Eps =3D 2.228000 > Eps(inf)=3D 2.129000 > RSolv =3D 2.685000 Ang. > =20 > --------------------------------------------------------------------------= ---- > Missed spheres in SBxUpd. > Error termination via Lnk1e in /opt/g03/l301.exe at Wed Jul 9 =20 > 13:08:23 2008. > Job cpu time: 0 days 0 hours 0 minutes 10.2 seconds. > File lengths (MBytes): RWF=3D 13 Int=3D 0 D2E=3D 0 Chk=3D = =20 > 1 Scr=3D 1 > > Input #5 > %rwf=3D1.rwf, 40GB > %nosave > %mem=3D1750MB > %nproc=3D4 > #mp2/6-31G extrabasis 6d gfinput SCF=3Dtight scrf=3D(PCM, solvent=3DCCl4, = read) > > Adenine 1,3 dimer interaction SP in CCl4 > > 0 1 > C -0.29511 -1.18708 4.53738 > C -1.53322 -0.53796 4.53738 > C -1.57899 0.85407 4.53738 > C -0.39943 1.60485 4.53738 > C 0.83118 0.94843 4.53738 > C 0.88988 -0.44727 4.53738 > O -0.31554 -2.56227 4.53738 > C 1.66942 1.17382 -4.66688 > C 2.16233 1.48422 -3.42094 > C 0.47088 0.41906 -4.46791 > N 1.32751 0.95850 -2.45655 > C 0.28118 0.29959 -3.06286 > C -0.47149 -0.17439 -5.32978 > C -0.80565 -0.38481 -2.50321 > C -1.54985 -0.85346 -4.78082 > C -1.71567 -0.95789 -3.38173 > H 1.75641 1.51978 4.53738 > H -0.44046 2.69056 4.53738 > H -2.54359 1.35593 4.53738 > H -2.43794 -1.13933 4.53738 > H 1.85370 -0.95495 4.53738 > H 0.60387 -2.88226 4.53738 > H 3.04662 2.04109 -3.13819 > H 1.46418 1.04457 -1.45843 > H -0.35434 -0.10061 -6.40938 > H -0.93464 -0.46605 -1.42558 > H -2.28410 -1.31584 -5.43622 > H -2.57258 -1.49751 -2.98535 > H 2.11619 1.45517 -5.61170 > > C N O 0 > D 1 1.0 > 0.25 1.0 > **** > > nosymmcav > > > Error #5 > Polarizable Continuum Model (PCM) > =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D > Model : PCM. > Atomic radii : UA0 (Simple United Atom Topological Model). > Polarization charges : Total charges. > Charge compensation : None. > Solution method : Matrix inversion. > Cavity : GePol (RMin=3D0.200 OFac=3D0.890). > Default sphere list used, NSphG=3D 16. > Tesserae with average area of 0.200 Ang**2. > Solvent : Carbontetrachloride, Eps =3D 2.228000 > Eps(inf)=3D 2.129000 > RSolv =3D 2.685000 Ang. > =20 > --------------------------------------------------------------------------= ---- > AdVTs1: ISph=3D 9768 is engulfed by JSph=3D 9770 but Ae( 9768) is not yet= zero! > Error termination via Lnk1e in /opt/g03/l301.exe at Wed Jul 9 =20 > 13:09:04 2008. > Job cpu time: 0 days 0 hours 2 minutes 52.6 seconds. > File lengths (MBytes): RWF=3D 13 Int=3D 0 D2E=3D 0 Chk=3D = =20 > 1 Scr=3D 1 > > > Input #6 > > %rwf=3D1.rwf, 40GB > %nosave > %mem=3D1750MB > %nproc=3D4 > #mp2/6-31G extrabasis 6d gfinput SCF=3Dtight scrf=3D(PCM, solvent=3DCCl4, = read) > > Adenine 1,3 dimer interaction SP in CCl4 > > 0 1 > C 1.41333 1.02439 5.33229 > N 0.99007 1.04509 4.02377 > C 0.25760 1.08091 6.07941 > C -0.37443 1.11182 4.03236 > N -0.85330 1.13524 5.26736 > C -0.98633 1.40717 -2.98103 > C 0.29373 1.91030 -2.98103 > C -0.87669 -0.01892 -2.98103 > N 1.19427 0.86513 -2.98103 > C 0.51151 -0.33088 -2.98103 > C -1.80678 -1.07626 -2.98103 > C 0.98942 -1.64786 -2.98103 > C -1.33892 -2.38257 -2.98103 > C 0.04511 -2.66601 -2.98103 > H 1.58385 1.01605 3.20476 > H 0.16439 1.08547 7.15686 > H -0.96104 1.14051 3.12379 > H 2.45837 0.97328 5.59989 > H 0.64154 2.93550 -2.98103 > H 2.20056 0.96365 -2.98103 > H -2.87556 -0.87030 -2.98103 > H 2.05534 -1.86766 -2.98103 > H -2.04751 -3.20742 -2.98103 > H 0.37711 -3.70156 -2.98103 > H -1.89613 1.99344 -2.98103 > > C N 0 > D 1 1.0 > 0.25 1.0 > **** > > nosymmcav > > > Error #6 > Polarizable Continuum Model (PCM) > =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D > Model : PCM. > Atomic radii : UA0 (Simple United Atom Topological Model). > Polarization charges : Total charges. > Charge compensation : None. > Solution method : Matrix inversion. > Cavity : GePol (RMin=3D0.200 OFac=3D0.890). > Default sphere list used, NSphG=3D 14. > Tesserae with average area of 0.200 Ang**2. > Solvent : Carbontetrachloride, Eps =3D 2.228000 > Eps(inf)=3D 2.129000 > RSolv =3D 2.685000 Ang. > =20 > --------------------------------------------------------------------------= ---- > > > > -=3D This is automatically added to each message by the mailing script =3D= -> > > > =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D Dr Andrew R. Turner e: andrew.turner++ed.ac.uk t: +44 (0)131 651 3578 p: Edinburgh Parallel Computing Centre University of Edinburgh EH9 3JZ =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D --=20 The University of Edinburgh is a charitable body, registered in Scotland, with registration number SC005336. From owner-chemistry@ccl.net Wed Jul 16 05:55:00 2008 From: "Ol Ga eurisco1%%pochta.ru" To: CCL Subject: CCL: PCM errors (input included) Message-Id: <-37358-080716054413-9748-XQgbHFkI4CAcusvWbDmiOg]^[server.ccl.net> X-Original-From: "Ol Ga" Date: Wed, 16 Jul 2008 05:44:10 -0400 Sent to CCL by: "Ol Ga" [eurisco1[#]pochta.ru] Dear Cassandra Churchill! I suggest You to define RADII=model if You get error in link301. For instance, the correct route in case 1 (3,4,5,6 are similar) is below (after nosymmcav I have typed RADII=UAHF. Other variants are possible). I have checked and running was correct. %rwf=1.rwf,40GB %nosave %mem=1750MB %nproc=4 #mp2/6-31G extrabasis 6d gfinput SCF=tight scrf=(PCM, solvent=thf, read) 3methyladenine 13 dimer interaction SP in THF 0 1 C 0.63359 1.78579 2.93125 C -0.61337 2.36612 2.93125 C 0.43709 0.36906 2.93125 N -1.57603 1.37788 2.93125 C -0.96757 0.14242 2.93125 C 1.30090 -0.74310 2.93125 C -1.52498 -1.14292 2.93125 C 0.75416 -2.01841 2.93125 C -0.64459 -2.21682 2.93125 C 1.43346 -0.70420 -3.76875 C 0.21536 -1.38777 -3.76875 C -0.98568 -0.67464 -3.76875 C -0.96862 0.72205 -3.76875 C 0.24948 1.40562 -3.76875 C 1.45052 0.69250 -3.76875 H -0.89795 3.41065 2.93125 H -2.57444 1.53765 2.93125 H 2.38025 -0.60277 2.93125 H -2.60234 -1.29724 2.93125 H 1.41108 -2.88498 2.93125 H -1.03919 -3.23018 2.93125 H 1.57748 2.31542 2.93125 H -1.90365 1.27723 -3.76875 H -1.93400 -1.20681 -3.76875 H 0.20207 -2.47512 -3.76875 H 2.36849 -1.25938 -3.76875 H 2.39884 1.22467 -3.76875 H 0.26277 2.49297 -3.76875 C N 0 D 1 1.0 0.25 1.0 **** nosymmcav RADII=UAHF Sincerely, Ol Ga PS. If You research H-bonds or pi-pi stacking (or other type of intermolecular interaction) I suggest You to use basis sets with diff and more pol functions, e.g. 6-31+G(d,p), 6-311++G(d,p). From owner-chemistry@ccl.net Wed Jul 16 13:04:00 2008 From: "Dhurairajan Senthilnathan zenthil03 ~~ yahoo.co.in" To: CCL Subject: CCL: $DELkey NBO input file format Message-Id: <-37359-080716130145-23373-NjblqZL+k7zjQU36+ZF/sA{=}server.ccl.net> X-Original-From: "Dhurairajan Senthilnathan" Date: Wed, 16 Jul 2008 13:01:41 -0400 Sent to CCL by: "Dhurairajan Senthilnathan" [zenthil03]*[yahoo.co.in] Dear CCLrs Greetings. I want to use $DEL key for orbital deletion(// sigma * orbital) purpose by NBO calculation. I have given an input file like >> %chk=1A.chk %mem=6MW %nproc=1 #p HF/6-31G* NOSYMM POP=NBODel CHF::CHF (cis) Molecule specification $NBO file=dfe_c $END $DEL 5 65 $END But I have repeat error like l1.exe.. How can I avoid this error? Anyone of you sends me input file syntax. Best wishes from Senthilnathan Bharathidasan University From owner-chemistry@ccl.net Wed Jul 16 15:33:00 2008 From: "akef afaneh akef_afnh[*]yahoo.com" To: CCL Subject: CCL: $DELkey NBO input file format Message-Id: <-37360-080716152232-25249-4PzlZAuaHsQwQECSAKDaxA+/-server.ccl.net> X-Original-From: akef afaneh Content-Type: text/plain; charset=us-ascii Date: Wed, 16 Jul 2008 11:22:19 -0700 (PDT) MIME-Version: 1.0 Sent to CCL by: akef afaneh [akef_afnh:yahoo.com] I think you should add the following after $DEL Delete 2 orbitals then specify the # of the orbitals. Good Luck --- On Wed, 7/16/08, Dhurairajan Senthilnathan zenthil03 ~~ yahoo.co.in wrote: > From: Dhurairajan Senthilnathan zenthil03 ~~ yahoo.co.in > Subject: CCL: $DELkey NBO input file format > To: "Afaneh, Akef Taha " > Date: Wednesday, July 16, 2008, 1:01 PM > Sent to CCL by: "Dhurairajan Senthilnathan" > [zenthil03]*[yahoo.co.in] > Dear CCLrs > > Greetings. I want to use $DEL key for orbital deletion(// > sigma * orbital) purpose by NBO calculation. I have given > an input file like > > >> > %chk=1A.chk > %mem=6MW > %nproc=1 > #p HF/6-31G* NOSYMM POP=NBODel > > CHF::CHF (cis) > > Molecule specification > > $NBO file=dfe_c $END > $DEL > 5 65 > $END > > But I have repeat error like l1.exe.. How can I avoid this > error? Anyone of you sends me input file syntax. > > Best wishes from > Senthilnathan > Bharathidasan University > > > > -= This is automatically added to each message by the > mailing script =- > To recover the email address of the author of the message, > please change > the strange characters on the top line to the : sign. You > can also> Conferences: > http://server.ccl.net/chemistry/announcements/conferences/ > > Search Messages: http://www.ccl.net/htdig (login: ccl, > Password: search)