[molpro-user] Regarding excited state property of high symmetric system

Simperler, Alexandra a.simperler at imperial.ac.uk
Tue Jun 17 09:17:48 BST 2014

Dear Rameswar,
You need to use the largest Abelian subgroup.
For D6H this would be D2H
Kind regards

From: Molpro-user [mailto:molpro-user-bounces at molpro.net] On Behalf Of Rameswar Bhattacharjee
Sent: 16 June 2014 15:10
To: molpro-user at molpro.net
Subject: [molpro-user] Regarding excited state property of high symmetric system

Dear all molpro users
I want to calculate some excited state property of benzene(D6H) like excited state electroni configuration ,excitation energy from ground state to a particular symmetric electronic state.But Since MOLPRO can handle only   point-groups.So How can I handle high symmetric molecule like D6H system ,Td System,Oh system.
Please give me some suggestion.All suggestion will be highly appreciated.Thank you.

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

Rameswar Bhattacharjee
Junior Research Fellow
Dept. of Spectroscopy
Indian Association for the Cultivation of Science
Jadavpur, Kolkata-32
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