[molpro-user] matrix operations
pcxast at nottingham.ac.uk
Tue Mar 8 17:32:56 GMT 2005
Dear Molpro users!
I've got a few questions:
What is the record number for QCISD(T) method? Is it regarded by the
program to be the same as for the MCSCF method.
Which record numbers (if any) are reserved for the user in the
program? (i.e. can be used as temporary storage files for intermediate
quantities in "matrop" operations).
The reason of my asking these questions is that I want to get
QCISD(T) densities (may be even in MO basis at once). An input snippet
would be even more helpful.
Here is my input
I guess I am missing something here as the output says
PROGRAM * MATROP
Orbitals C_HF read from record 2100.2 Type=RHF/CANONICAL (state
?ERROR IN GET_INFO: NO DUMP RECORD: 5200.1
CURRENT STACK: MAIN
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