Density fitted, local Hartree-Fock treatment of NMR chemical shifts using London atomic orbitals

Stefan Loibl; Frederick R. Manby; Martin Schuetz

doi:10.1080/00268970903580133

Density fitted, local Hartree-Fock treatment of NMR chemical shifts using London atomic orbitals

Stefan Loibl, Frederick R. Manby, Martin Schuetz^*

^*Corresponding author for this work

School of Chemistry

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

23 Citations (Scopus)

Abstract

An efficient program for calculating nuclear magnetic shielding tensors at the level of density fitted Hartree-Fock theory is presented. London atomic orbitals are used as AO basis functions, while ordinary Gaussians are employed as auxiliary fitting functions for the density fitting. The errors due to density fitting turn out to be very small. Accuracy and efficiency of the program are demonstrated in calculations on several test molecules.

Original language	English
Pages (from-to)	477-485
Number of pages	9
Journal	Molecular Physics
Volume	108
Issue number	3-4
DOIs	https://doi.org/10.1080/00268970903580133
Publication status	Published - 2010

Keywords

density fitting
AUXILIARY BASIS-SETS
ANALYTIC 2ND DERIVATIVES
FITTING APPROXIMATIONS
Hartree-Fock
ELECTRON CORRELATION METHODS
MAGNETIC-PROPERTIES
IMPLEMENTATION
PLESSET PERTURBATION-THEORY
GIAOs
NMR chemical shifts
AB-INITIO
LAPLACE TRANSFORM
COUPLED-CLUSTER

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title = "Density fitted, local Hartree-Fock treatment of NMR chemical shifts using London atomic orbitals",

abstract = "An efficient program for calculating nuclear magnetic shielding tensors at the level of density fitted Hartree-Fock theory is presented. London atomic orbitals are used as AO basis functions, while ordinary Gaussians are employed as auxiliary fitting functions for the density fitting. The errors due to density fitting turn out to be very small. Accuracy and efficiency of the program are demonstrated in calculations on several test molecules.",

keywords = "density fitting, AUXILIARY BASIS-SETS, ANALYTIC 2ND DERIVATIVES, FITTING APPROXIMATIONS, Hartree-Fock, ELECTRON CORRELATION METHODS, MAGNETIC-PROPERTIES, IMPLEMENTATION, PLESSET PERTURBATION-THEORY, GIAOs, NMR chemical shifts, AB-INITIO, LAPLACE TRANSFORM, COUPLED-CLUSTER",

author = "Stefan Loibl and Manby, {Frederick R.} and Martin Schuetz",

year = "2010",

doi = "10.1080/00268970903580133",

language = "English",

volume = "108",

pages = "477--485",

journal = "Molecular Physics",

issn = "0026-8976",

publisher = "Taylor & Francis Group",

number = "3-4",

}

TY - JOUR

T1 - Density fitted, local Hartree-Fock treatment of NMR chemical shifts using London atomic orbitals

AU - Loibl, Stefan

AU - Manby, Frederick R.

AU - Schuetz, Martin

PY - 2010

Y1 - 2010

N2 - An efficient program for calculating nuclear magnetic shielding tensors at the level of density fitted Hartree-Fock theory is presented. London atomic orbitals are used as AO basis functions, while ordinary Gaussians are employed as auxiliary fitting functions for the density fitting. The errors due to density fitting turn out to be very small. Accuracy and efficiency of the program are demonstrated in calculations on several test molecules.

AB - An efficient program for calculating nuclear magnetic shielding tensors at the level of density fitted Hartree-Fock theory is presented. London atomic orbitals are used as AO basis functions, while ordinary Gaussians are employed as auxiliary fitting functions for the density fitting. The errors due to density fitting turn out to be very small. Accuracy and efficiency of the program are demonstrated in calculations on several test molecules.

KW - density fitting

KW - AUXILIARY BASIS-SETS

KW - ANALYTIC 2ND DERIVATIVES

KW - FITTING APPROXIMATIONS

KW - Hartree-Fock

KW - ELECTRON CORRELATION METHODS

KW - MAGNETIC-PROPERTIES

KW - IMPLEMENTATION

KW - PLESSET PERTURBATION-THEORY

KW - GIAOs

KW - NMR chemical shifts

KW - AB-INITIO

KW - LAPLACE TRANSFORM

KW - COUPLED-CLUSTER

U2 - 10.1080/00268970903580133

DO - 10.1080/00268970903580133

M3 - Article (Academic Journal)

SN - 0026-8976

VL - 108

SP - 477

EP - 485

JO - Molecular Physics

JF - Molecular Physics

IS - 3-4

ER -

Density fitted, local Hartree-Fock treatment of NMR chemical shifts using London atomic orbitals

Abstract

Keywords

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