(Q43994835)

28 November 2017

title

Spin-orbit coupling of DFT/MRCI wavefunctions: method, test calculations, and application to thiophene (English)

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28 November 2017

3

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28 November 2017

Martin Kleinschmidt

1

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author name string

Jörg Tatchen

series ordinal

2

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28 November 2017

language of work or name

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1 June 2002

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Journal of Computational Chemistry

28 November 2017

published in

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28 November 2017

volume

23

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28 November 2017

issue

8

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28 November 2017

page(s)

824-833

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A new mixing of Hartree–Fock and local density‐functional theories

28 November 2017

cites work

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Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

21 January 2018

1 reference

Electronic structure calculations on workstation computers: The program system turbomole

21 January 2018

1 reference

Zur Quantenmechanik des magnetischen Elektrons

21 January 2018

1 reference

RI-MP2: optimized auxiliary basis sets and demonstration of efficiency

21 January 2018

1 reference

A two-step uncontracted determinantal effective Hamiltonian-based SO–CI method

21 January 2018

1 reference

A mean-field spin-orbit method applicable to correlated wavefunctions

21 January 2018

1 reference

On the performance of approximate spin–orbit Hamiltonians in light conjugated molecules: the fine-structure splitting of HC 6 H + , NC 5 H + , and NC 4 N +

21 January 2018

1 reference

AB initio calculation of the zero-field splittings of the X3Σg− and B3Πg,i states of the S2 molecule

21 January 2018

1 reference

Relativistic electronic-structure calculations employing a two-component no-pair formalism with external-field projection operators

21 January 2018

1 reference

The photophysics of pyranthione: a theoretical investigation focussing on spin-forbidden transitions

21 January 2018

1 reference

Comprehensive Evaluation of the Absorption, Photophysical, Energy Transfer, Structural, and Theoretical Properties of α-Oligothiophenes with One to Seven Rings

21 January 2018

1 reference

21 January 2018

Identifiers

DOI

10.1002/JCC.10064

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journals/jcc/KleinschmidtTM02

28 November 2017

DBLP publication ID

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DBLP Dataset 2021-01-02

28 January 2021

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