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2MOLCAS as a development platform for quantum chemistry software

Veryazov, Valera LU ; Widmark, Per-Olof LU ; Serrano-Andres, Luis; Lindh, Roland LU and Roos, Björn LU (2004) In International Journal of Quantum Chemistry 100(4). p.626-635
Abstract
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... (More)
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. (C) 2004 Wiley Periodicals, Inc. (Less)
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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
International Journal of Quantum Chemistry
volume
100
issue
4
pages
626 - 635
publisher
John Wiley & Sons
external identifiers
  • wos:000224637400037
  • scopus:7644228184
ISSN
0020-7608
DOI
10.1002/qua.20166
language
English
LU publication?
yes
id
6dde36f6-71e6-43e4-994e-1c83d298ca7a (old id 138927)
date added to LUP
2007-07-04 08:42:12
date last changed
2017-11-19 03:32:25
@article{6dde36f6-71e6-43e4-994e-1c83d298ca7a,
  abstract     = {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. (C) 2004 Wiley Periodicals, Inc.},
  author       = {Veryazov, Valera and Widmark, Per-Olof and Serrano-Andres, Luis and Lindh, Roland and Roos, Björn},
  issn         = {0020-7608},
  language     = {eng},
  number       = {4},
  pages        = {626--635},
  publisher    = {John Wiley & Sons},
  series       = {International Journal of Quantum Chemistry},
  title        = {2MOLCAS as a development platform for quantum chemistry software},
  url          = {http://dx.doi.org/10.1002/qua.20166},
  volume       = {100},
  year         = {2004},
}