Questions tagged [open-molcas]
For questions about the open-source software OpenMOLCAS.
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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:
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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 <...
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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.
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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.
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