[molpro-user] CASSCF-optg-Problem

reza omidyan reza.omidyan at u-psud.fr
Fri Jun 24 15:04:08 CEST 2016

Dear Molpro Experts

I have problem with ground state geometry optimization of CASSCF (6e,6O) /6-31G* level with molpro.
There are no symmetry element; thus the point group is C1. Regardless of geometry, I have paseted other part of input and a small pice of output:
***, hpip-40memory 1000,mgeometry={   }basis   default,6-31G*;    endhf{casscf;occ,58;closed,53;wf,110,1; }nh2=1.070567, dih5=40.311;            {optg,startcmd=casscf;inactive,nh2, dih5}   put,molden,nph.molden;----------------------------------------------------------
the last part of out file:
BFGS update of hessian Geometry optimization using start command=CASSCF Inactive variables:    NH2 DIH5 Active variables:      CN3 CNH3 CC4 CCN4 DIH4 CC5                        CCC5 OC6 OCC6 DIH6 CC7 CCC7                        DIH7 HC8 HCC8 DIH8 CC9 CCC9                        DIH9 HC10 HCC10 DIH10 CC11 CCC11                        DIH11 HC12 HCC12 DIH12 CC13 CCC13                        DIH13 HC14 HCC14 DIH14 CC15 CCC15                        DIH15 HC16 HCC16 DIH16 NC17 NCC17                        DIH17 CN18 CNC18 DIH18 HC19 HCN19                        DIH19 CC20 CCN20 DIH20 HC21 HCC21                        DIH21 CC22 CCC22 DIH22 HC23 HCC23                        DIH23 CC24 CCC24 DIH24 HC25 HCC25                        DIH25 CC26 CCC26 DIH26 Geometry written to block  1 of record 700  Norm of gradient contribution is huge! Probably due to wrong coordinates.----------------------------------------------------------------------------------------------
I am wonderning if somthing is wrong in my input file? 

With my appreciation for any comment or correction.

Sincerey: Reza

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