Questions tagged [open-molcas]
For questions about the open-source software OpenMOLCAS.
2
questions
30
votes
9answers
808 views
Is there a free package with robust CASSCF functionality?
Among free software packages, which one has robust CASSCF functionality? The FCI solver can be implemented in either way, e.g., direct solver, DMRG, etc.
16
votes
1answer
168 views
How are one-/two- particle reduced density matrices printed in mainstream programs?
The FCIDUMP format is widely used for the communication of one- and two- body integrals. I wonder what formats are used for 1-/2-RDMs, which are important in many basis rotation or compression tasks.
...