[molpro-user] CASPT2 optg : zmatrix.f:zmat_orient problem
Dani Setiawan
dani.setia.one at gmail.com
Wed Sep 17 06:22:22 BST 2014
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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