[molpro-user] CASSCF-optg-Problem

[Klaus Doll]

Dear Reza,
without disclosing the geometry, it is hardly possible to answer this. 
As you had also sent it to our other
molpro-email-address, I could look into it. It seems your geometry is 
meant to be in Angstrom, but the default for Molpro is
atomic units (Bohr). Please insert

  angstrom;

e.g. like this:

memory 1000,m
  angstrom;
geometry={
...


See also manual, section 10.1 and especially 16.10.
hope this helps,
best wishes
Klaus

On 06/24/2016 03:04 PM, reza omidyan wrote:
> 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-40
> memory 1000,m
> geometry={
>    }
>
> basis
>    default,6-31G*;
> end
> hf
> {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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