SOC in MRCI

Posted by Jesus Gonzalez Vazquez on March 11, 2009 at 18:37:10:

Dear all,

I would like to ask if it is posible to calculate the Spin-Orbit Coupling with the MRCI code. Our molecule is not well described with MS-CASPT2 and we need to go to MRCI but I cannot obtain a Spin-Orbit Coupling.

On the other hand, when I can try to simulate a MRCI using the RAS1 and RAS3 options in the RASSCF code, the RASSI module cannot afford with the big Active Space (but not a lot of configurations obtaining the next error:

INACTIVE 28 28
ACTIVE 22 22
SECONDARY 126 126
BASIS 176 176
( NOTE: Frozen counts as inactive, deleted as secondary.)
THIS IS A RASSCF WAVE FUNCTION.
THE ACTIVE SPACE IS SUBDIVIDED INTO:
RAS1 15 15
RAS2 6 6
RAS3 1 1
....
Nr of states: 5

State: 1 2 3 4 5
JobIph: 1 1 1 1 1
Root nr: 1 2 3 4 5
MA failed to allocate a memory block.

Thanks in advance:

Jesus

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Re: SOC in MRCI Per Åke Malmqvist 15:36:02 3/12/09 (0)

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Comments:
: Dear all, : I would like to ask if it is posible to calculate the Spin-Orbit Coupling with the MRCI code. Our molecule is not well described with MS-CASPT2 and we need to go to MRCI but I cannot obtain a Spin-Orbit Coupling. : On the other hand, when I can try to simulate a MRCI using the RAS1 and RAS3 options in the RASSCF code, the RASSI module cannot afford with the big Active Space (but not a lot of configurations obtaining the next error: : INACTIVE 28 28 : ACTIVE 22 22 : SECONDARY 126 126 : BASIS 176 176 : ( NOTE: Frozen counts as inactive, deleted as secondary.) : THIS IS A RASSCF WAVE FUNCTION. : THE ACTIVE SPACE IS SUBDIVIDED INTO: : RAS1 15 15 : RAS2 6 6 : RAS3 1 1 : .... : Nr of states: 5 : State: 1 2 3 4 5 : JobIph: 1 1 1 1 1 : Root nr: 1 2 3 4 5 : MA failed to allocate a memory block. : Thanks in advance: : Jesus

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