MOLCAS-a software for multiconfigurational quantum chemistry calculations
Aquilante, Francesco ; Pedersen, Thomas Bondo ; Veryazov, Valera LU
and Lindh, Roland
(2013)
In Wiley Interdisciplinary Reviews. Computational Molecular Science
3(2).
p.143-149
- Abstract
- At variance, with most of the quantum chemistry software presently available, MOLCAS is a package that is specialized in multiconfigurational wave function theory (MC-WFT) rather than density functional theory (DFT). Given the much higher algorithmic complexity of MC-WFT versus DFT, an extraordinary effort needs to be made from the programming point of view to achieve state-of-the-art performance for large-scale calculations. In particular, a robust and efficient implementation of the Cholesky decomposition techniques for handling two-electron integrals has been developed which is unique to MOLCAS. Together with this 'Cholesky infrastructure', a powerful and multilayer graphical and scripting user interface is available, which is an... (More)
- At variance, with most of the quantum chemistry software presently available, MOLCAS is a package that is specialized in multiconfigurational wave function theory (MC-WFT) rather than density functional theory (DFT). Given the much higher algorithmic complexity of MC-WFT versus DFT, an extraordinary effort needs to be made from the programming point of view to achieve state-of-the-art performance for large-scale calculations. In particular, a robust and efficient implementation of the Cholesky decomposition techniques for handling two-electron integrals has been developed which is unique to MOLCAS. Together with this 'Cholesky infrastructure', a powerful and multilayer graphical and scripting user interface is available, which is an essential ingredient for the setup of MC-WFT calculations. These two aspects of the MOLCAS software constitute the focus of the present report. (C) 2012 John Wiley & Sons, Ltd. (Less)
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/3853357
- author
- Aquilante, Francesco
; Pedersen, Thomas Bondo
; Veryazov, Valera
LU
and Lindh, Roland
- organization
- publishing date
- 2013
- type
- Contribution to journal
- publication status
- published
- subject
- in
- Wiley Interdisciplinary Reviews. Computational Molecular Science
- volume
- 3
- issue
- 2
- pages
- 143 - 149
- publisher
- Wiley-Blackwell
- external identifiers
-
- wos:000318044900003
- scopus:84873743731
- ISSN
- 1759-0884
- DOI
- 10.1002/wcms.1117
- language
- English
- LU publication?
- yes
- additional info
- The information about affiliations in this record was updated in December 2015. The record was previously connected to the following departments: Theoretical Chemistry (S) (011001039)
- id
- dba3cc2b-6b8d-421a-95be-e8ef4630c57a (old id 3853357)
- date added to LUP
- 2016-04-01 10:33:26
- date last changed
- 2023-01-02 05:47:54
@article{dba3cc2b-6b8d-421a-95be-e8ef4630c57a,
abstract = {{At variance, with most of the quantum chemistry software presently available, MOLCAS is a package that is specialized in multiconfigurational wave function theory (MC-WFT) rather than density functional theory (DFT). Given the much higher algorithmic complexity of MC-WFT versus DFT, an extraordinary effort needs to be made from the programming point of view to achieve state-of-the-art performance for large-scale calculations. In particular, a robust and efficient implementation of the Cholesky decomposition techniques for handling two-electron integrals has been developed which is unique to MOLCAS. Together with this 'Cholesky infrastructure', a powerful and multilayer graphical and scripting user interface is available, which is an essential ingredient for the setup of MC-WFT calculations. These two aspects of the MOLCAS software constitute the focus of the present report. (C) 2012 John Wiley & Sons, Ltd.}},
author = {{Aquilante, Francesco and Pedersen, Thomas Bondo and Veryazov, Valera and Lindh, Roland}},
issn = {{1759-0884}},
language = {{eng}},
number = {{2}},
pages = {{143--149}},
publisher = {{Wiley-Blackwell}},
series = {{Wiley Interdisciplinary Reviews. Computational Molecular Science}},
title = {{MOLCAS-a software for multiconfigurational quantum chemistry calculations}},
url = {{http://dx.doi.org/10.1002/wcms.1117}},
doi = {{10.1002/wcms.1117}},
volume = {{3}},
year = {{2013}},
}