Relativistic quantum chemistry: the MOLFDIR program package

L VISSCHER; O VISSER; PJC AERTS; H MERENGA; W.C. Nieuwpoort

doi:10.1016/0010-4655(94)90115-5

Relativistic quantum chemistry: the MOLFDIR program package

L VISSCHER, O VISSER, PJC AERTS, H MERENGA, W.C. Nieuwpoort

Research output: Contribution to Journal › Article › Academic › peer-review

Abstract

In this article the Dirac-Fock-CI method is reviewed. The MOLFDIR program suite that was developed for calculations of this type on molecular systems is described in detail. Computational details of some recent applications are presented to give an impression of the computational resources necessary.

Original language	English
Pages (from-to)	120-144
Number of pages	25
Journal	Computer Physics Communications
Volume	81
Issue number	1-2
DOIs	https://doi.org/10.1016/0010-4655(94)90115-5
Publication status	Published - Jun 1994
Externally published	Yes

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10.1016/0010-4655(94)90115-5

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@article{d5ae093fb3514abe91a2ff506ccb2bbd,

title = "Relativistic quantum chemistry: the MOLFDIR program package",

abstract = "In this article the Dirac-Fock-CI method is reviewed. The MOLFDIR program suite that was developed for calculations of this type on molecular systems is described in detail. Computational details of some recent applications are presented to give an impression of the computational resources necessary.",

author = "L VISSCHER and O VISSER and PJC AERTS and H MERENGA and W.C. Nieuwpoort",

year = "1994",

month = jun,

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language = "English",

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AU - VISSER, O

AU - AERTS, PJC

AU - MERENGA, H

AU - Nieuwpoort, W.C.

PY - 1994/6

Y1 - 1994/6

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AB - In this article the Dirac-Fock-CI method is reviewed. The MOLFDIR program suite that was developed for calculations of this type on molecular systems is described in detail. Computational details of some recent applications are presented to give an impression of the computational resources necessary.

U2 - 10.1016/0010-4655(94)90115-5

DO - 10.1016/0010-4655(94)90115-5

M3 - Article

SN - 0010-4655

VL - 81

SP - 120

EP - 144

JO - Computer Physics Communications

JF - Computer Physics Communications

IS - 1-2

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Relativistic quantum chemistry: the MOLFDIR program package

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