mirror of
https://github.com/LCPQ/Cost_package.git
synced 2025-03-29 03:51:29 +01:00
12 lines
383 B
Plaintext
12 lines
383 B
Plaintext
CALCULATIONS USING OPENMOLCAS
|
|
|
|
|
|
1) To use openmolcas with the cost codes:
|
|
export MOLCAS_INPORB_VERSION=1.1
|
|
to obtain molecular orbitals in the format used in the cost codes
|
|
|
|
2) use molcostopenmolcas instead of molcost
|
|
|
|
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)
|
|
|