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2MOLCAS as a development platform for quantum chemistry software
Author(s) -
Veryazov Valera,
Widmark PerOlof,
SerranoAndrés Luis,
Lindh Roland,
Roos Björn O.
Publication year - 2004
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.20166
Subject(s) - computer science , software , computational science , fortran , modular design , quantum , coupled cluster , interface (matter) , quantum computer , quantum chemistry , unix , theoretical computer science , programming language , parallel computing , quantum mechanics , physics , molecule , supramolecular chemistry , bubble , maximum bubble pressure method
This work presents the quantum chemistry package MOLCAS, with emphasis on its usefulness as a platform for developing new quantum chemical codes, and the reader is assumed to be familiar with such a process. The development of new codes for quantum chemistry is a time‐consuming job that can be dramatically simplified by using libraries for standard problems (such as calculation of integrals), and tools to surmount computer language and operating system limitations. The MOLCAS quantum chemistry software contains modules for a variety of quantum chemical methods, such as Hartree–Fock (HF), density functional theory (DFT), coupled‐cluster (CC), and multiconfigurational (MCSCF) approaches, including second‐order perturbation theory. It runs on almost all UNIX‐like platforms and contains a single source code for 32‐ and 64‐bit architecture, as well as for serial and parallel execution. The MOLCAS environment allows the user to include, in a simple way, new codes integrated with libraries and other MOLCAS modules. The key features of the MOLCAS environment include a modular structure, an easy‐to‐use environment, an application programming interface (API) library for solving common computational and system‐oriented problems, a solid verification control system, and tools for a distributed development. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2004