Openmolcas

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Leonardo
Galileo100
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OpenMolcas is a quantum chemistry software package developed by scientists and intended to be used by scientists. It includes programs to apply many different electronic structure methods to chemical systems, but its key feature is the multiconfigurational approach, with methods like CASSCF and CASPT2.OpenMolcas is a quantum chemistry software package developed by scientists and intended to be used by scientists. It includes programs to apply many different electronic structure methods to chemical systems, but its key feature is the multiconfigurational approach, with methods like CASSCF and CASPT2.

Version: 21.10

Availability: GALILEO100

Target: all

Official web site: https://gitlab.com/Molcas/OpenMolcas

Related Commands:

To get an example of a batch script for the SLURM scheduler just type:

    module help openmolcas

Help and Documentation:

You can find documentation on the system, with the command 'module help openmolcas

- The manual is on the web at the original home page (https://gitlab.com/Molcas/OpenMolcas)

 

CINECA consultants can be reached through the address: [email protected]

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