MRCI limits?

Posted by Rosie Coates on November 13, 2007 at 17:40:41:

I'd just like to check whether or not I'm trying to do something impossible. I'd like to perform an MRCI (CISD) calculation on cerocene. My active space for the CASSCF calculation is 12 electrons in 16 orbitals. Initially I'd just like 2 reference configurations. But in testing I've used just one reference configuration and have frozen and deleted a large number of orbitals but seem to have memory problems. The error message I get is:

The parameters of the last call to GetMem were:
Name =Bufs
FldNam=BUFS
VarTyp=REAL
Key =ALLO
Length= -758710
iPos = 12747037

History of remarks
------------------

Calling history
---------------

last entry: DIAGCT
DIAGCT called by SDCI
SDCI called by MRCI
root: MRCI

I'd be grateful for any help you could give me

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Comments:
: I'd just like to check whether or not I'm trying to do something impossible. I'd like to perform an MRCI (CISD) calculation on cerocene. My active space for the CASSCF calculation is 12 electrons in 16 orbitals. Initially I'd just like 2 reference configurations. But in testing I've used just one reference configuration and have frozen and deleted a large number of orbitals but seem to have memory problems. The error message I get is: : The parameters of the last call to GetMem were: : Name =Bufs : FldNam=BUFS : VarTyp=REAL : Key =ALLO : Length= -758710 : iPos = 12747037 : History of remarks : ------------------ : : Calling history : --------------- : last entry: DIAGCT : DIAGCT called by SDCI : SDCI called by MRCI : root: MRCI : I'd be grateful for any help you could give me

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