⚠️ This section is ported from the old Molcas documentation and at least part of it may not be up to date or relevant to OpenMolcas.⚠️
Glossary
| Term |
Definition |
| Environmental variable |
is a variable defined through the system, not internally in MOLCAS. One can set an environmental variable with the command: export MOLCAS=/usr/local/molcas/8.1.dev/ or whatever command is used on the system at hand. |
| Global Arrays |
A package with utilities for e.g. memory management and parallel executions. The package is developed by Environmental Molecular Science Laboratory (financed by the U.S. government). You will need an agreement with EMSL to put it into your code, but then you get it for free and in open source. We have an agreement not only to use the toolkit, but also to include it in the distribution. |
| Master version |
is the official version of the particular revision of MOLCAS. A patch is for instance not officially applied until it is applied to the master version. The master version is available inside local network in Theoretical Chemistry Department in a home directory of user patch, and mirrored at MOLCAS developers' homepage. |
| MOLCAS root directory |
is the top level directory of the MOLCAS installation, e.g. /usr/local/molcas/8.1.dev/. |
| Revision |
is referring to the secondary version number, e.g. version 6.0.007 is version 6, revision 0, patch level 007. |