Subject: problem of Gd-complexes with Gaussian03

From: dario longo <dario.longo[at]unito.it>
Date: Tue, 4 May 2004 13:09:18 +0200 (CEST)

Subject: problem of Gd-complexes with Gaussian03 Dear CCL,I tried to perform geometry optimization of Gd-complexes with ECPof Dolg and Stoll but with gaussian03 after the first cycle I obtain the follow error: Leave Link  302 at Fri Apr 23 12:56:17 2004, MaxMem=    6291456 cpu:       2.3 (Enter /opt/gaussian/g03/l303.exe) DipDrv:  MaxL=1. Leave Link  303 at Fri Apr 23 12:56:18 2004, MaxMem=    6291456 cpu:       0.1 (Enter /opt/gaussian/g03/l401.exe) Odd number of core electrons in MinBas. Error termination via Lnk1e in /opt/gaussian/g03/l401.exe at Fri Apr 23 12:56:18 2004. Job cpu time:  0 days  0 hours 49 minutes 22.0 seconds. File lengths (MBytes):  RWF=     71 Int=      0 D2E=      0 Chk=     14 Scr=      1I tried to do the same calculation with gaussian 98 and it does.In my opinion I think that there is a bug in revB.05 of g03 or that I failed to give the right input file to g03. Can anyone help me?Another question: which is the atomic radii for the Gd in Pop=MK?Gaussian 98:  SGI-G98RevA.5 Gaussian 03:  x86-Linux-G03RevB.05This is the file.com:#P RHF/gen pseudo=read 5d 7f test guess=core opt gfpcariche gd_dota rhf geom min -1 1 N     1.643971    -1.252033    -0.976609 N    -1.271029    -1.647033    -1.009609 N    -1.644029     1.251967    -0.977609 N     1.270971     1.646967    -1.009609 O     2.223971    -0.005033     1.425391 O    -0.173029    -2.218033     1.446391 O    -2.224029     0.004967     1.425391 O     0.172971     2.217967     1.446391 C     1.068971    -2.631033    -1.607609 C    -0.338029    -2.376033    -2.157609 C    -2.552029    -1.032033    -1.801609 C    -2.202029     0.378967    -2.257609 C    -1.069029     2.630967    -1.607609 C     0.337971     2.375967    -2.157609 C     2.551971     1.031967    -1.801609 C     2.202971    -0.378033    -2.257609 C     3.448971    -0.705033     1.007391 C     3.077971    -1.704033    -0.120609 C    -1.050029    -3.357033     1.090391 C    -1.933029    -2.955033    -0.113609 C    -3.449029     0.704967     1.006391 C    -3.078029     1.703967    -0.120609 C     1.049971     3.356967     1.091391 C     1.932971     2.954967    -0.112609 O     4.583971    -0.471033     1.405391 O    -1.061029    -4.464033     1.612391 O    -4.584029     0.470967     1.405391 O     1.060971     4.463967     1.612391 H     1.762971    -2.949033    -2.393609 H     1.068971    -3.395033    -0.821609 H    -0.313029    -1.705033    -3.022609 H    -0.834029    -3.300033    -2.470609 H    -2.776029    -1.698033    -2.642609 H    -3.411029    -1.034033    -1.124609 H    -3.067029     0.904967    -2.675609 H    -1.415029     0.362967    -3.017609 H    -1.763029     2.948967    -2.393609 H    -1.069029     3.394967    -0.821609 H     0.833971     3.300967    -2.469609 H     0.313971     1.705967    -3.022609 H     3.410971     1.034967    -1.123609 H     2.775971     1.697967    -2.641609 H     3.066971    -0.905033    -2.674609 H     1.415971    -0.363033    -3.017609 H     3.881971    -1.769033    -0.858609 H     2.893971    -2.690033     0.320391 H    -2.051029    -3.793033    -0.805609 H    -2.913029    -2.638033     0.259391 H    -3.882029     1.768967    -0.859609 H    -2.894029     2.689967     0.320391 H     2.912971     2.637967     0.259391 H     2.050971     3.792967    -0.805609Gd    -0.000029    -0.000033     0.681391  C 03-21g ****  N 03-21g ****  O 03-21g ****  H 03-21g ****Gd 0S 3 1.0  7.925043  -0.152264  6.271759   0.493923  2.590913  -1.294553S 1 1.0  0.642509   1.0S 1 1.0  0.312826   1.0S 1 1.0  0.058480   1.0S 1 1.0  0.026924   1.0P 3 1.0  5.205055  0.114143  3.111021  -0.442610  0.743765  1.166532P 1 1.0  0.312702  1.0P 1 1.0  0.094375  1.0P 1 1.0  0.033614  1.0D 3 1.0  2.534209  -0.039487  0.806732  0.390831  0.320355  0.701628D 1 1.00.124207  1.0D 1 1.0  0.048091  1.0 ****GdOPOT 3 53         D AND UP1        2       1.26200       8.8497760         S-F2        2        5.02602        139.6016199        2       2.51301       -6.8796943         P-F2        2       4.3022       79.8738240        2       2.15113      0.9384190         D-F2        2   3.0011     32.709729        2   1.5055     1.241952Thanks,Dario LongoPhD student Dario LongoDepartment of Chemistry IFMUniversity of Turin, Italydario.longo[at]unito.it

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