[molpro-user] Convergence problems for an already GAUSSIAN optimized geometry
sachinjoshi9 at gmail.com
Thu Jul 19 21:26:26 BST 2007
Dear MOLPRO users,
I tried to run a DFT geometry optimization calculation for a poly-propylene
carbonate molecule (16 atoms), with the following commands (the geometry is
not mentioned to keep the message short):
I am getting the following error messages after going through 100
"?NO CONVERGENCE IN GEOMETRY OPTIMIZATION AFTER100 STEPS. LAST STEPSIZE:
0.00180000 LAST ENERGY CHANGE: 57.96700907"
Geometry written to block 1 of record 700
? No convergence
? The problem occurs in optgeo
CURRENT STACK: MAIN
As the initial geometry I used had been already optimized using GAUSSIAN, I
do not understand what may be causing any convergence problems. Also, using
maxit=1000 option does not make the program run more than 100 steps?
I would really appreciate any help as I am relatively new to MOLPRO.
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