Parallel Douglas-Kroll energy and gradients in NWChem: Estimating scalar relativistic effects using Douglas-Kroll contracted basis sets

W. A. De Jong; R. J. Harrison; D. A. Dixon

doi:10.1063/1.1329891

Parallel Douglas-Kroll energy and gradients in NWChem: Estimating scalar relativistic effects using Douglas-Kroll contracted basis sets

W. A. De Jong
, R. J. Harrison
, D. A. Dixon

Applied Mathematics and Statistics

Environmental Molecular Sciences Laboratory

Research output: Contribution to journal › Article › peer-review

959 Scopus citations

Abstract

The parallel implementation of the spin-free 1-electron Douglas-Kroll-Hess (DKH) Hamiltonian in NWChem. The use of a standard nonrelativistic contracted basis set could produce erroneous results for the elements beyond the first row elements. The calculation of scalar relativistic effects of DKH at the Hartree-Frock level of bond distances for vibrational frequencies and total dissociation energies was also presented.

Original language	English
Pages (from-to)	48-53
Number of pages	6
Journal	Journal of Chemical Physics
Volume	114
Issue number	1
DOIs	https://doi.org/10.1063/1.1329891
State	Published - Jan 2001

Access to Document

10.1063/1.1329891

Cite this

@article{cd6f3badc5514971a657a2bedb80f340,

title = "Parallel Douglas-Kroll energy and gradients in NWChem: Estimating scalar relativistic effects using Douglas-Kroll contracted basis sets",

abstract = "The parallel implementation of the spin-free 1-electron Douglas-Kroll-Hess (DKH) Hamiltonian in NWChem. The use of a standard nonrelativistic contracted basis set could produce erroneous results for the elements beyond the first row elements. The calculation of scalar relativistic effects of DKH at the Hartree-Frock level of bond distances for vibrational frequencies and total dissociation energies was also presented.",

author = "\{De Jong\}, \{W. A.\} and Harrison, \{R. J.\} and Dixon, \{D. A.\}",

year = "2001",

month = jan,

doi = "10.1063/1.1329891",

language = "English",

volume = "114",

pages = "48--53",

journal = "Journal of Chemical Physics",

issn = "0021-9606",

number = "1",

}

TY - JOUR

T1 - Parallel Douglas-Kroll energy and gradients in NWChem

T2 - Estimating scalar relativistic effects using Douglas-Kroll contracted basis sets

AU - De Jong, W. A.

AU - Harrison, R. J.

AU - Dixon, D. A.

PY - 2001/1

Y1 - 2001/1

N2 - The parallel implementation of the spin-free 1-electron Douglas-Kroll-Hess (DKH) Hamiltonian in NWChem. The use of a standard nonrelativistic contracted basis set could produce erroneous results for the elements beyond the first row elements. The calculation of scalar relativistic effects of DKH at the Hartree-Frock level of bond distances for vibrational frequencies and total dissociation energies was also presented.

AB - The parallel implementation of the spin-free 1-electron Douglas-Kroll-Hess (DKH) Hamiltonian in NWChem. The use of a standard nonrelativistic contracted basis set could produce erroneous results for the elements beyond the first row elements. The calculation of scalar relativistic effects of DKH at the Hartree-Frock level of bond distances for vibrational frequencies and total dissociation energies was also presented.

UR - https://www.scopus.com/pages/publications/0035147918

U2 - 10.1063/1.1329891

DO - 10.1063/1.1329891

M3 - Article

AN - SCOPUS:0035147918

SN - 0021-9606

VL - 114

SP - 48

EP - 53

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 1

ER -

Parallel Douglas-Kroll energy and gradients in NWChem: Estimating scalar relativistic effects using Douglas-Kroll contracted basis sets

Abstract

Access to Document

Other files and links

Fingerprint

Cite this