OPENMOLCAS (x86_64)

General purpose molecular electronic structure computational package.

IMPORTANT! THIS VERSION CAN BE RUN ONLY IN X86_64-POWERED DEVICES.

Authors of the code: The OpenMolcas Authors, please check the author page. https://gitlab.com/Molcas/OpenMolcas/blob/master/CONTRIBUTORS.md

Homepage: The project is located at GitLab.

https://gitlab.com/Molcas/OpenMolcas

Source: Source code is available in the homepage. https://gitlab.com/Molcas/OpenMolcas

Reference:

Molcas 8: J. Comput. Chem. 37 (2016) 506-541. DOI: 10.1002/jcc.24221

Molcas 7: J. Comput. Chem. 31 (2010) 224-247. DOI: 10.1002/jcc.21318

Molcas 6: Comput. Mat. Sci. 28 (2003) 222-239. DOI: 10.1016/S0927-0256(03)00109-5

Code development: Wiley Interdiscip. Rev. Comput. Mol. Sci. 3 (2013) 143-149. DOI:

10.1002/wcms.1117; Int. J. Quantum Chem. 100 (2004) 626-635. DOI: 10.1002/qua.20166

Latest reference (cited 15.12.2019): "OpenMolcas: From Source Code to Insight." J. Chem. Theory Comput. 15 (2019) 5925-5964. DOI: 10.1021/acs.jctc.9b00532

Description & Use:

OpenMolcas is a general purpose molecular electronic structure computational program which utilizes multiconfigurational approach as the key-feature.

Quick start: check the included manuals

Program status:

The current package contains OpenMolcas binaries of a version issued within year 2019 compiled for the particular Android hardware platforms and adapted for running in in generic, stock devices under terminal environment of TermOnePlus. The app requires permission to access the file-storage. It works completely offline and does not contain ads.

License:

The distribution is published for free at Mobile Chemistry Portal and Google Play Store with kind permission of Roland Lindh.

For more details on licenses of used software, please check the included README file and the corresponding license files inside of the package.

Acknowledgement: TermOnePlus project (Roumen Petrov) and Terminal Emulator (Jack Palevich)

https://play.google.com/store/apps/details?id=com.termoneplus

https://play.google.com/store/apps/details?id=jackpal.androidterm

Contact:

Compilation of the source code for Android/Windows as well as the Android/Windows app development was done by Alan Liška ([email protected]) and Veronika Růžičková ([email protected]), J. Heyrovský Institute of Physical Chemistry of the CAS, v.v.i., Dolejškova 3/2155, 182 23 Praha 8, Czech Republic.

Website: http://www.jh-inst.cas.cz/~liska/MobileChemistry.htm