[molpro-user] CASPT2 optg : zmatrix.f:zmat_orient problem

[Dani Setiawan]

Dear Werner,

Yes I did. I put same variable for all equivalent coord related by symmetry. 

But this is not the case, as it works well with single point CASPT2, and the program correctly determined its symmetry. The problem comes when it enters CASPT2 optg.

Best,
Dani


On Sep 18, 2014, at 6:00 AM, molpro-user-request at molpro.net wrote:

> Today's Topics:
> 
>   1. Re: CASPT2 optg :  zmatrix.f:zmat_orient problem (Werner Gy?rffy)
> 
> 
> ----------------------------------------------------------------------
> 
> Message: 1
> Date: Wed, 17 Sep 2014 11:23:09 +0200
> From: Werner Gy?rffy  <gyorffy at theochem.uni-stuttgart.de>
> To: molpro-user at molpro.net
> Subject: Re: [molpro-user] CASPT2 optg :  zmatrix.f:zmat_orient
> 	problem
> Message-ID: <541952FD.4070908 at theochem.uni-stuttgart.de>
> Content-Type: text/plain; charset=UTF-8; format=flowed
> 
> Dear Dani,
> 
> Have you used the same variable for internal coordinates which are 
> related by symmetry? Unless you want to lower the symmetry used in the 
> calculation, you can let the program find out the symmetry of your 
> molecule.
> 
> Regards,
> 
> Werner Gyorffy.
> 
> On 09/17/2014 07:22 AM, Dani Setiawan wrote:
>> Dear molpro users,
>> 
>> I got this error when doing geometry optimization with CASPT2:
>> /
>>  Starting numerical gradient for RS2C//