Open-shell MP2

Dave Moore dtmoore at email.unc.edu
Fri Aug 24 14:24:09 BST 2001


 
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Hello Molpro users,

	What input is required for an open-shell MP2 calculation (ROMP2)? 
As far as I could tell from the manual, everything should proceed
automatically after the ROHF calculation, since I don't want to
change any occupation numbers.  However, when I write my input file
with the following commands:

basis=<>
geometry={...}

hf
mp2

The ROHF job finishes properly, but the MP2 program tries to run the
calculation closed shell (at least that is what it says in the output
file), and so it fails.  Is there a special command I need to tell
the coupled-cluster program to run ROMP2 (i.e. like RCCSD(T))?  I
couldn't find any documentation on this in the manual.  Thanks in
advance for your help.

Dave Moore

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