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Questions tagged [open-molcas]

For questions about the open-source software OpenMOLCAS.

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7 votes
1 answer
74 views

OpenMOLCAS error while running CCT in &CCSDT module

I am trying to perform a coupled cluster calculation at the CCSD(T) level using OpenMOLCAS. My input file is the following, in which I am using default values for most of the key inputs: ...
Jaafar Mehrez's user avatar
3 votes
2 answers
257 views

Is this "internal error" reproducible when compiling OpenMolcas on other Intel compilers?

The procedure I've been following to build OpenMolcas with an Intel Fortran compiler in the Compute Canada environment is as follows: ...
Nike Dattani - No Free Time's user avatar
3 votes
2 answers
254 views

How to use the GDB debugger with OpenMolcas?

I would like to follow how some variables are changing during an OpenMolcas calculation, and adding WRITE statements has become too tedious. I've compiled with the <...
Nike Dattani - No Free Time's user avatar
34 votes
9 answers
2k 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.
Yingzhou Li's user avatar
  • 1,086
17 votes
1 answer
300 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. ...
Yingzhou Li's user avatar
  • 1,086