# [molpro-user] MULTI geometry optimization problem

Attila Bende attlbende at gmail.com
Sun Oct 11 19:06:01 BST 2009

```Dear Molpro Users!

I would appreciate if somebody could help me as regards the geometry
optimization of excited state with multi-reference method.
My problem is that I want to optimize the first excited state, but
during the geometry optimization the ground state energy changes are
shown in the molpro.log file:
_______________________________
1  -681.27768054  -681.27306590     0.00461464  0.07256838
0.10900019  0.00157971  0.11165649  0.21801287  0.04360257
2  -681.27306590  -681.26779793     0.00526797  0.01954266
0.03839356  0.00055643  0.04726471  0.12051239  0.02410248
3  -681.26779793  -681.26670496     0.00109297  0.00439910
0.00823627  0.00011937  0.01845357  0.03006173  0.00601235
4  -681.26670496  -681.26648514     0.00021982  0.00148200
0.00315877  0.00004578  0.01731360  0.02485251  0.00497050
5  -681.26648514  -681.26624414     0.00024099  0.00122576
0.00275895  0.00003998  0.05956818  0.07940406  0.01588081
6  -681.26624414  -681.26606009     0.00018405  0.00197161
0.00422421  0.00006122  0.10169159  0.13123688  0.02624738
7  -681.26606009  -681.26589630     0.00016379  0.00268991
0.00543002  0.00007870  0.14410789  0.18093865  0.03618773
8  -681.26589630  -681.26589504     0.00000126  0.00233220
0.00478878  0.00006940  0.10986613  0.13096892  0.02619378
9  -681.26589504  -681.26594310    -0.00004807  0.00161734
0.00279288  0.00004048  0.06271699  0.07056734  0.01411347
______________________________

How I should set the optimization routine in order to show the first
excited state energy changes.
The energy gradient (for first excited state) is calculated in a
correct way, but its energy change is not shown in the molpro.log file

Here is my input section:
__________________________
{hf;occ,53;wf,106,1,0}
{multi;
Occ,56;
Closed,47;
wf,106,1,0
state,2;
weight,0,1;
maxiter,25}
optg
________________________________

With grateful thanks
Attila

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

***********************************************************************
National Institute of R&D of Isotopic and Molecular Technology
Str. Donath nr.71-103, C.P.700
Cluj-Napoca, R-400293, Romania
Phone:+40-264-584037, ext. 216, 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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