[molpro-user] scf problem during optg

Pawel Kadlubanski pawel.kadlubanski at pwr.wroc.pl
Sun Aug 4 13:47:39 BST 2013

I have a problem with scf convergence during geometry optimization. When 
I compute the single point on MP2 level of theory I do not have any 
problem but during during optimization process the program stops without 
doing even one optimization point due to lack of scf convergence. Could 
anyone help me ? I put my input file and error info. Below.

Pawel Kadlubanski


Memory,600 MW;

Gprint,basis; ! Print basis information

Gprint,orbital; ! Print orbitals in SCF and MCSCF











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

BFGS update of hessian

*** Long output written to logfile 
/home/pawel001/molpro/testFtaloMP2/ftalo_In.log ***

Geometry optimization using default procedure for command UMP2

Geometry written to block 1 of record 700

Generated 165 symmetrical displacements

Number of displacements for numerical gradient: 330

? Error

? No convergence

? The problem occurs in uhfpro

GLOBAL ERROR fehler on processor 0

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