mirror of https://github.com/LCPQ/Cost_package.git
12 lines
383 B
Plaintext
12 lines
383 B
Plaintext
CALCULATIONS USING OPENMOLCAS
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1) To use openmolcas with the cost codes:
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export MOLCAS_INPORB_VERSION=1.1
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to obtain molecular orbitals in the format used in the cost codes
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2) use molcostopenmolcas instead of molcost
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3) use noscfopenmolcas instead of noscf (optimization of the orbitals at a CI level, keeping the locality of the orbitals if we start from localized orbitals)
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