[molpro-user] Restrict keyword for pair excitation
paninid at gmail.com
Tue Sep 27 19:43:36 BST 2005
Dear Molpro users,
Recently, I have some problems with calculation MCSCF by adding keyword
RESTRICT. I tried to do PEMCSCF for BeH2. From the manual, I think if I put
keyword: restrict,-1,-1,orb1,orb2,.... The program should omit singly
excited configurations in that orbital. After I calculated it, I got the
same energy as the one without restrict keyword. The result energies should
be different, isn't it? Did I do anything wrong? My input is following.
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