Supported Software Packages¶
At this development stage, Open Anharmonic is being built with support only for ORCA. Pending community response, support for other packages may be added. In anticipation of such interest, the Open Anharmonic framework is being designed to facilitate extensibility to other computational packages to the extent possible.
Proper installation/configuration of external software packages and construction of suitable input templates, execution scripts, etc. are entirely the responsibility of the user. It is the responsibility of the user to ascertain whether usage of these software packages in concert with Open Anharmonic is in accord with their respective licenses!!
Descriptions are quoted from the respective software websites.
The program ORCA is a modern electronic structure program package written by F. Neese, with contributions from many current and former coworkers and several collaborating groups. … 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.