[molpro-user] (no subject)

[Hoffman, Gerald]

I'm attempting to do something very simple:  Optimize Cl2 at the level of CCSD(T).  I'm using the optg command.  The output for the optg step is not informative:



 PROGRAM * OPT (Geometry optimization)     Authors: F. Eckert and H.-J. Werner

 BFGS update of hessian

 *** Long output written to logfile /home/ghoffman/xecl2/cl2pb1opts1.log ***

 Geometry optimization using default procedure for command CCSD(T)

 Geometry written to block  1 of record 700
 Starting numerical gradient for CCSD(T)

 ERROR EXIT
 CURRENT STACK:      MAIN

Any suggestions?  Input file follows below.



Gerald J. Hoffman

Assistant Professor of Chemistry

Edinboro University of Pennsylvania

230 Scotland Road

Edinboro, PA 16444



814-732-2813



ghoffman at edinboro.edu<mailto:ghoffman at edinboro.edu>



***,Cl2 (siglet ground state)

memory,500,M
symmetry, x,y,z;
geometry={
angstrom
Cl1
Cl2,Cl1,rad
}
rad=1.8

basis
s,Cl,105819.0,15872.00,3619.650,1030.800,339.9080,124.5380,124.5380,49.51350,20.80560,6.583460,2.564680;0.559763,0.183273,0.048300,0.0127300;
c,1.6,0.000738,0.005718,0.029495,0.117286,0.362949,0.584149;
c,7.9,0.134177,0.624250,0.291756;
c,10.10,1.00;
c,11.11,1.00;
c,12.12,1.00;
c,13.13,1.00;
c,14.14,1.00;
c,15.15,1.00;
p,Cl,589.776,139.8490,45.14130,16.87330,6.741100,6.741100,2.771520,1.023870,0.381368,0.109437,0.048300,0.0213200;
c,1.5,0.002391,0.018504,0.081377,0.221552,0.772569;
c,6.7,-1.572244,0.992389;
c,8.8,1.00;
c,9.9,1.00;
c,10.10,1.00;
c,11.11,1.00;
c,12.12,1.00;
d,Cl,3.000,0.7500,0.1875;
c,1.1,1.00;
c,2.2,1.00;
c,3.3,1.00;
f,Cl,0.70000;
c,1.1,1.00
end

int

{hf;wf,34,1,0}

{multi;
occ,5,2,2,0,5,2,2,0;
closed,3,0,0,0,3,0,0,0;
wf,34,1,0;}

{ccsd(t);wf,34,1,0;orbital,ignore_error}

optg
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