# [molpro-user] Spin-orbit coupling calculation problem

Attila Bende attlbende at gmail.com
Tue May 27 19:37:52 BST 2014

```Dear Molpro Users,

I would appreciate if somebody could help me in what I'm doing wrong:
I try to calculate the spin-orbit coupling between singlet and triplet
states at an intersystem-crossing point.
Here is my input file:

Memory,700,m;

geomtyp=xyz
SYMMETRY,NOSYM
ORIENT,MASS
ANGSTROM
geometry={
O          1.1727313361       -0.0000060445        2.2599820426
C          0.1070479128       -0.0000000272        1.7139330822
C         -1.1675952476        0.0000036053        2.5308068904
H         -1.7677152159        0.8765733429        2.3120433520
H         -0.9042536227        0.0000005087        3.5773945099
H         -1.7677222679       -0.8765604729        2.3120401966
C          0.0164828379        0.0000016090        0.2524869381
C         -1.2224363908       -0.0000003595       -0.4647798164
C         -1.2556771576       -0.0000026876       -1.9004655122
C         -0.0604785123       -0.0000020186       -2.6388662855
C          1.1731820005        0.0000020289       -1.9468770443
C          1.2342473202        0.0000046403       -0.5263453059
H         -2.1524242222        0.0000003221        0.0658384724
H         -2.2054435134       -0.0000055948       -2.3972671705
H         -0.0792923731       -0.0000042293       -3.7100063860
H          2.0911498635        0.0000038609       -2.5024525492
H          2.1749671845        0.0000072894       -0.0190116124
}
basis=def2-tzvp
{hf;wf,64,1,0}
{multi;occ,35;closed,27;wf,64,1,0;state,2;wf,64,1,2;state,2;rotate,35.1,37.1,0;rotate,27.1,28.1,0;maxiter,25}
{ci;wf,64,1,0;save,3010.1;state,2;noexc}
{ci;wf,64,1,2;save,3012.1;state,2;noexc}
lsint
{ci;hlsmat,ls,3010.1,3012.1}

and I got the following error message:

1PROGRAM * CI (Multireference internally contracted CI)     Authors: H.-J.
Werner, P.J. Knowles, 1987

******************************
*** Spin-orbit calculation ***
******************************

Spin-orbit matrix elements
==========================

Preparing effective Fock matrices
Total X Y Z Fock matrices evaluated:     3    3    3

Wavefunction restored from record  3010.1  Symmetry=1  S= 0.0  NSTATE=2
====>>> Error: both KET and BRA geometries differ from current: not allowed

GLOBAL ERROR fehler on processor   0

Thank you very much in advance for your help.
All the best
Attila

--
Dr. Bende Attila (PhD)
Senior Researcher I

***********************************************************************
National Institute of R&D of Isotopic and Molecular Technology
Str. Donath nr.65-103, C.P.700
Cluj-Napoca, R-400293, Romania
Phone:+40-264-584037, ext. 194, Fax: +40-264-420042
e-mail: bende at itim-cj.ro, attlbende at yahoo.co.uk
Web: http://www.itim-cj.ro/~bende/index.html
http://www.researcherid.com/rid/A-6539-2008
***********************************************************************
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