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

[Werner Győrffy]

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//
> // The request for symmetry elements Z,XY, cannot be honoured//
> // ? Error//
> // ? Symmetry problem//
> // ? The problem occurs in zmatrix.f:zmat_orient//
>   Attempt to include non-existent symmetry Z
>   This should not happen .. please report as a bug
>   User-specified symmetry elements: Z,XY
> /
> In the same job, single point energy calculations for SCF, CASSCF, and
> CASPT2 run fine. The problem occurs when it entering geometry
> optimization (OPTG) procedure of caspt2. My molecular system has indeed
> C_{2h} symmetry, therefore it should have Z,XY symmetry elements (in
> which single point HF, MULTI, and RS2C program do not complain).
>
> It seems the problem might be related to the re-orientation of the
> z-matrix geometry. With the Cartesian, I didn't have any problem.
> However as I intend to do a relaxed geometry scan with one internal
> coord fixed, the use of z-matrix is a must. I have also tried to add
> options ORIENT,NOORIENT or ORIENT,CHARGE to no avail.
>
> I put below the truncated output and input for this job. Any clue will
> be appreciated. Thanks!
>
> Dani
> *
> _OUTPUT:_*
> ....
> * 1PROGRAM * SEWARD (Integral evaluation for generally contracted
> gaussian basis sets)     Author: Roland Lindh, 1990*
>
>   Geometry written to block  1 of record 700
>
>   Orientation using atomic masses
>   Molecule type: Asymmetric top,     Order of principal axis = 2
>   Symmetry elements: Z,XY
>   Rotational constants:       0.4815881     40.4510891      0.4799709
> GHz  (calculated with average atomic masses)
>
>   Point group  C2h
>
> ....
>
>
> *1PROGRAM * UHF-SCF       Authors: W. Meyer, H.-J. Werner*
>
> ....
> ....
>
>   !UHF STATE 1.1 Energy               -882.813063922606
>
> ....
>
>   EXPECTATION VALUE OF S**2:             0.00000001
>
> ....
>
> *1PROGRAM * MULTI (Direct Multiconfiguration SCF)       Authors: P.J.
> Knowles, H.-J. Werner (1984)     S.T. Elbert (1988)*
>
>
> ....
>
>   ** WVFN ****  CONVERGENCE REACHED, FINAL GRADIENT:  0.33D-07
>
>   First order charge density matrix for state 1.1 saved on record 2140.2
> (density set 1)
>
>   Results for state 1.1
>   =====================
>
>   !MCSCF STATE 1.1 Energy             -882.815804579813
>
> ....
>
> *1PROGRAM * RS2C (Multireference RS Perturbation Theory) Authors: H.-J.
> Werner (1993), P. Celani (1998)*
>
>
> ....
>
>   RESULTS FOR STATE 1.1
>   =====================
>
>
>   Reference energy                    -882.81580458
>   Nuclear energy                       178.91446370
>   Correlation energy                    -0.83448308
>   !RSPT2 STATE 1.1 Energy             -883.650287661385
>
>
> ....
>
> * PROGRAM * OPT (Geometry optimization)     Authors: F. Eckert and H.-J.
> Werner*
>
>
> * BFGS update of hessian
>
>   *** Long output written to logfile /path-to/file.log ***
>
>
>   Geometry optimization using default procedure for command RS2C
>
>   Geometry written to block  1 of record 700
>   Starting numerical gradient for RS2C
>   The request for symmetry elements Z,XY, cannot be honoured
>   ? Error
>   ? Symmetry problem
>   ? The problem occurs in zmatrix.f:zmat_orient
>
>   ERROR EXIT
>   CURRENT STACK:      MAIN
>
>
>   **********************************************************************************************************************************
>   The request for symmetry elements Z,XY, cannot be honoured
>
>   Prototype coordinates
>                     1             2             3 4
> 5             6             7             8
>           1    -0.2856244     0.2856244    -2.0658606 2.0469645
> -2.0469645     2.0658606     0.4186835 -0.4186835
>           2     0.0000762    -0.0000762     1.9756930 1.9923879
> -1.9923879    -1.9756930     0.0004851 -0.0004851
>           3    -4.7156732     4.7156732    -4.7441466 4.7453553
> -4.7453553     4.7441466    -7.7175919 7.7175919
>   ? Error
>   ? Symmetry problem
>   ? The problem occurs in zmatrix.f:zmat_orient
>   Attempt to include non-existent symmetry Z
>   This should not happen .. please report as a bug
>   User-specified symmetry elements: Z,XY
>   Symmetry elements:
>   ? Error
>   ? Symmetry error
>   ? The problem occurs in zmatrix.f:zmat_evaluate
>   Attempt to include non-existent symmetry XY
>   This should not happen .. please report as a bug
>   User-specified symmetry elements: Z,XY
>   Symmetry elements:
>   ? Error
>   ? Symmetry error
>   ? The problem occurs in zmatrix.f:zmat_evaluate*
>
> _*INPUT:*_
>   ***,caspt2opt
>   memory,500,m
>
>   basis=aug-cc-pVTZ
>
>   angstrom
>
> [ZMAT-variables]
> [ZMAT-geometry]
>
> {uhf;
> ...}
>
> {multi;
> ...}
>
> {rs2c,IPEA=0.2,shift=0.2;
> ...}
>
> {optg;}
>   ---
>
>
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