[molpro-user] Correct Syntax for CCSD Frozen core Orbitals for Ag2
brian_napolion at yahoo.com
Sun Sep 23 14:18:04 BST 2012
I am new to MOLPRO. I see this program drops or freezes the specified core orbitals differently than other programs. What is the correct key word to use if I want to
use a ECP-28 and drop eight of the 3d10 electrons and all of the 4p6 electrons. That would give me the a total of 8e's divided by 2, which means I am dropping 4 molecular orbitals for each silver atom( leaving 5s1 and 4d10 to participate in correlation). I would like to do this for different ag clusters such as ag4.
Would I use the "core" or "frozen" key words. For instance ag3 would it be
The default I believe for frozen core orbitals with a ECP-28 in molpro is to drop everything but the 5s1 electron, and the 3d10 - 4p6 - 4d10 are not included
Below is my input file for ag4, what else would I need to correctly set this up.
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