[molpro-user] matrix operations

AST 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

memory,200,M
geomtyp=xyz
gthresh,energy=1d-8
basis=vdz
geometry={
2
comment
C,0.0,0.0,0.0
O,1.128,0.0,0.0
}
hf
matrop
load,C_hf,ORBITAL,2100.2
load,D_scf,DEN,2100.2
DMO,D_mo,D_scf,C_hf
print,D_mo
qcisd(t)
expec,dm
matrop
load,C_hf,ORBITAL,2100.2
load,D_mp,DEN,5200.1
DMO,D_moc,D_mp,C_hf
print,D_moc


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
1.1)
 
 
 ?ERROR IN GET_INFO: NO DUMP RECORD:    5200.1
 
 ERROR EXIT
 CURRENT STACK:      MAIN
 





Thanks,
Akyl.


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