Molcas¶
Molcas is an ab initio quantum chemistry software package developed by scientists to be used by scientists. The basic philosophy is is to be able to treat general electronic structures for molecules consisting of atoms from most of the periodic table. As such, the primary focus of the package is on multiconfigurational methods with applications typically connected to the treatment of highly degenerate states.
homepage: http://www.molcas.org
| version | versionsuffix | toolchain |
|---|---|---|
8.0-15.06.18 |
_CentOS_6.6_x86_64 |
system |
8.2 |
-centos-mkl-par |
system |
8.2 |
-centos-par |
system |
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