[molpro-user] Regarding excited state optimization in molpro.

Tatiana Korona tania at tiger.chem.uw.edu.pl
Wed Dec 16 20:02:28 GMT 2009

Dear Dr. Mondal,

There is nothing more than it is written in the manual, i.e. there is no 
analytical gradients for EOM-CCSD. One could of course use numerical gradients, 
as outlined in http://www.molpro.net/info/current/doc/manual/node533.html

Best regards,

Tatiana Korona

On Thu, 10 Dec 2009, TANMOY MONDAL wrote:

> Dear Molpro-users,
> Can anybody please tell me how to optimize excited states at the CCSD
> level of theory by using molpro2002.6 programm package.
> Thanks in advance.
> Tanmoy Mondal
> Research Scholar
> University of Hyderabad
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Dr. Tatiana Korona http://tiger.chem.uw.edu.pl/staff/tania/index.html
Quantum Chemistry Laboratory
University of Warsaw
Pasteura 1, PL-02-093 Warsaw, POLAND

`The man who makes no mistakes does not usually make anything.'
                                        Edward John Phelps (1822-1900)

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