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You can choose an avatar and change the default style by going to "Profile" → "Personality" or "Display".#1 2022-02-05 11:05:51
- davide06
- Member
- Registered: 2022-02-05
- Posts: 1
CI expansion after a DMRGSCF calculation
Dear developers,
I would like to know how to request that the final (converged) CI expansion (CI coefficients and CSFs/determinants) is printed to the output file, in a DMRGSCF calculation.
I tried to run the DMRG-SCF example provided in the manual (nitrogen molecule, section 4.2.11.5), but no information about the CI wavefunction is written to the output (only the occupation numbers for the active orbitals are printed). I am using OpenMolcas version 21.10.
Thank you.
Best wishes,
Davide
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