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GRASP Manual for Users

Atoms, 2023-04, Vol.11 (4), p.68

2023

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An Introduction to Relativistic Theory as Implemented in GRASP

Atoms, 2023-01, Vol.11 (1), p.7

2023

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Application of relativistic theories and quantum electrodynamics to chemical problems

International journal of quantum chemistry, 2000, Vol.80 (3), p.283-297

2000

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Ab initio MCDHF calculations of electron-nucleus interactions

Physica scripta, 2015-05, Vol.90 (5), p.54011-13

2015

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Program to calculate pure angular momentum coefficients in jj-coupling

Computer physics communications, 2001-10, Vol.139 (3), p.263-278

2001

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Ab initio determination of Kα line strengths and energies in transition metal atoms

Journal of physics. Conference series, 2012-01, Vol.388 (3), p.32034-1

2012

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Lifetimes of some 2 s 2 2 p 2 P 3 / 2 states from variational theory

Physical review. A, 2016-02, Vol.93 (2), Article 022505

2016

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Angular coefficients in large-scale atomic structure calculations

Molecular physics, 2004-06, Vol.102 (11-12), p.1193-1200

Grant, Ian P.

2004

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A program for generating complete active spaces for relativistic atomic structure calculations

Computer physics communications, 1993, Vol.76 (1), p.127-139

1993

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Relativistic calculation of atomic properties

Computer physics communications, 1994-11, Vol.84 (1), p.59-77

Grant, Ian P.

1994

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Program to calculate pure angular momentum coefficients in [formula omitted]-coupling

Computer physics communications, 2001-10, Vol.139 (3), p.263-278

2001

Volltextzugriff (PDF)

Conventional and unconventional techniques in quantum chemistry

International journal of quantum chemistry, 2004-09, Vol.99 (4), p.198-209

2004

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Conditions for convergence of variational solutions of Dirac's equation in a finite basis

Physical review. A, General physics, 1982-02, Vol.25 (2), p.1230-1232

Grant, Ian P.

1982

Volltextzugriff (PDF)

Foundations of the Relativistic Theory of Atomic and Molecular Structure

Advances in Atomic and Molecular Physics, 1988, Vol.23, p.37-86

1988

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Variational methods for Dirac wave equations

Journal of physics. B, Atomic and molecular physics, 1986-10, Vol.19 (20), p.3187-3205

Grant, I P

1986

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Studies in multiconfiguration Dirac–Fock theory. Part 3.—Interpretation of the electronic structure of neutral and ionized states of uranium

J. Chem. Soc., Faraday Trans. 2, 1978, Vol.74, p.1885-1900

1978

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Two-dimensional fully numerical solutions of molecular dirac equations. Results for ground singlet states of H 2 and HeH

Chemical physics letters, 1984, Vol.112 (2), p.157-159

1984

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Relativistic atomic structure calculations for highly ionized atoms

Nuclear instruments & methods in physics research. Section B, Beam interactions with materials and atoms, 1985-01, Vol.9 (4), p.471-476

Grant, Ian P.

1985

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Two-dimensional fully numerical solutions of molecular Dirac equations. One-electron molecules

Chemical physics letters, 1984-01, Vol.109 (5), p.485-487

1984

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Large-scale multiconfigurational Dirac-Fock calculations of the hyperfine-structure constants and determination of the nuclear quadrupole moment of 49 Ti

Physical review. A, Atomic, molecular, and optical physics, 1999-06, Vol.59 (6), p.4295-4299

1999

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Two-dimensional fully numerical solutions of molecular Dirac equations results for ground singlet states of H2 and HeH

Chemical physics letters, 1984-11, Vol.112 (2), p.157-159

1984

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Multiconfiguration Dirac-Fock calculations of the hyperfine structure constants and determination of the nuclear quadrupole moment of yttrium 90

Physical review. A, Atomic, molecular, and optical physics, 1998-12, Vol.58 (6), p.4401-4405

1998

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Chapter 3 Relativistic self-consistent fields

Theoretical and Computational Chemistry, 2002, Vol.11, p.107-202

2002

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Nuclear quadrupole moment of scandium

Physical review. A, Atomic, molecular, and optical physics, 1997-07, Vol.56 (1), p.316-321

1997

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On the representation of frequency dependence in non-grey radiative transfer

Journal of quantitative spectroscopy & radiative transfer, 1965, Vol.5 (1), p.227-243

Grant, Ian P.

1965

Volltextzugriff (PDF)

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GRASP Manual for Users

An Introduction to Relativistic Theory as Implemented in GRASP

Application of relativistic theories and quantum electrodynamics to chemical problems

Ab initio MCDHF calculations of electron-nucleus interactions

Program to calculate pure angular momentum coefficients in jj-coupling

Ab initio determination of Kα line strengths and energies in transition metal atoms

Lifetimes of some 2 s 2 2 p 2 P 3 / 2 states from variational theory

Angular coefficients in large-scale atomic structure calculations

A program for generating complete active spaces for relativistic atomic structure calculations

Relativistic calculation of atomic properties

Program to calculate pure angular momentum coefficients in [formula omitted]-coupling

Conventional and unconventional techniques in quantum chemistry

Conditions for convergence of variational solutions of Dirac's equation in a finite basis

Foundations of the Relativistic Theory of Atomic and Molecular Structure

Variational methods for Dirac wave equations

Studies in multiconfiguration Dirac–Fock theory. Part 3.—Interpretation of the electronic structure of neutral and ionized states of uranium

Two-dimensional fully numerical solutions of molecular dirac equations. Results for ground singlet states of H 2 and HeH

Relativistic atomic structure calculations for highly ionized atoms

Two-dimensional fully numerical solutions of molecular Dirac equations. One-electron molecules

Large-scale multiconfigurational Dirac-Fock calculations of the hyperfine-structure constants and determination of the nuclear quadrupole moment of 49 Ti

Two-dimensional fully numerical solutions of molecular Dirac equations results for ground singlet states of H2 and HeH

Multiconfiguration Dirac-Fock calculations of the hyperfine structure constants and determination of the nuclear quadrupole moment of yttrium 90

Chapter 3 Relativistic self-consistent fields

Nuclear quadrupole moment of scandium

On the representation of frequency dependence in non-grey radiative transfer

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