Dear users, we have installed a new software: ORCA 6.0.0:
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ORCA: ORCA/6.0.0
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Description:
ORCA is a flexible, efficient and easy-to-use general purpose tool for quantum chemistry with specific emphasis on spectroscopic properties of open-shell molecules. It features a wide variety of standard quantum chemical
methods ranging from semiempirical methods to DFT to single- and multireference correlated ab initio methods. It can also treat environmental and relativistic effects.
You will need to load all module(s) on any one of the lines below before the "ORCA/6.0.0" module is available to load.
GCC/13.2.0 OpenMPI/4.1.6
Help:
Description
===========
ORCA is a flexible, efficient and easy-to-use general purpose tool for quantum
chemistry with specific emphasis on spectroscopic properties of open-shell
molecules. It features a wide variety of standard quantum chemical methods
ranging from semiempirical methods to DFT to single- and multireference
correlated ab initio methods. It can also treat environmental and relativistic
effects.
More information
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- Homepage: https://orcaforum.kofo.mpg.de
Best,
HPC team