multi-reference CI approaches with cfour

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4 years 10 months ago #266 by yafuguan
Hello everyone,

I want to do multi-reference CC calculation with cfour to get the energy of excited states. The system I'm interested in is LiFH, which is open-shell. I can't find such example on the cfour manual, can it be done with cfour?

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4 years 10 months ago #267 by kallay
Unfortunately you cannot define the active space in the cfour input file, so you should also write a separate input file for mrcc. In the cfour input (ZMAT) you need:
CC_PROG=MRCC
INPUT_MRCC=OFF
In the mrcc input (MINP) you need:
iface=cfour
and you should set the multiplicity (keyword mult), the memory (mem), and define the active space using the nacto/nactv or the active keywords, see the mrcc manual for details.

Best regards,
Mihaly Kallay
The following user(s) said Thank You: yafuguan

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