[molpro-user] Is EOM-CCSD will work for open shell molecules

samala nagaprasad reddy snpreddy63 at gmail.com
Fri May 14 07:18:11 BST 2010

      Dear sir
           I am trying to calculate excitation energies of low lying 10
states using EOM-CCSD method my molecule is open shell ,it's not giving EOM
results of 10 states(I think it works only for open shell) please suggest me
which is the better option to calculate a lot of excited states. Here i am
attaching my input file.

Thanking you sir

S.Nagaprasad Reddy
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://www.molpro.net/pipermail/molpro-user/attachments/20100514/b81c163a/attachment.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: mol.log
Type: text/x-log
Size: 543 bytes
Desc: not available
URL: <http://www.molpro.net/pipermail/molpro-user/attachments/20100514/b81c163a/attachment.log>

More information about the Molpro-user mailing list