(Q35026173)

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New implementation of high-level correlated methods using a general block tensor library for high-performance electronic structure calculations

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scholarly article

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Europe PubMed Central

5 August 2017

New implementation of high-level correlated methods using a general block tensor library for high-performance electronic structure calculations (English)

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Europe PubMed Central

5 August 2017

object named as

Anna I Krylov

10

0 references

Kirill Khistyaev

6

object named as

Kirill Khistyaev

1 reference

Europe PubMed Central

5 August 2017

8

object named as

Ilya Kaliman

1 reference

Europe PubMed Central

5 August 2017

3

object named as

Tomasz Kuś

1 reference

Europe PubMed Central

5 August 2017

9

object named as

Andreas Dreuw

1 reference

Europe PubMed Central

5 August 2017

Evgeny Epifanovsky

1

object named as

Evgeny Epifanovsky

1 reference

Europe PubMed Central

5 August 2017

author name string

Michael Wormit

2

1 reference

Europe PubMed Central

5 August 2017

Arie Landau

4

1 reference

Europe PubMed Central

5 August 2017

Dmitry Zuev

5

1 reference

Europe PubMed Central

5 August 2017

Prashant Manohar

7

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Europe PubMed Central

5 August 2017

publication date

1 October 2013

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Europe PubMed Central

5 August 2017

Journal of Computational Chemistry

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Europe PubMed Central

5 August 2017

34

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Europe PubMed Central

5 August 2017

26

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Europe PubMed Central

5 August 2017

2293-2309

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Europe PubMed Central

5 August 2017

Molecular Electronic-Structure Theory

1 reference

https://api.crossref.org/works/10.1002%2FJCC.23377

21 January 2018

Energies and analytic gradients for a coupled-cluster doubles model using variational Brueckner orbitals: Application to symmetry breaking in O4+

1 reference

https://api.crossref.org/works/10.1002%2FJCC.23377

21 January 2018

Equation-of-motion spin-flip coupled-cluster model with single and double substitutions: Theory and application to cyclobutadiene

1 reference

https://api.crossref.org/works/10.1002%2FJCC.23377

21 January 2018

Analytic gradients for the spin-conserving and spin-flipping equation-of-motion coupled-cluster models with single and double substitutions

1 reference

https://api.crossref.org/works/10.1002%2FJCC.23377

21 January 2018

Spin-conserving and spin-flipping equation-of-motion coupled-cluster method with triple excitations.

1 reference

https://api.crossref.org/works/10.1002%2FJCC.23377

21 January 2018

A noniterative perturbative triples correction for the spin-flipping and spin-conserving equation-of-motion coupled-cluster methods with single and double substitutions

1 reference

https://api.crossref.org/works/10.1002%2FJCC.23377

21 January 2018

Perturbative triples correction for the equation-of-motion coupled-cluster wave functions with single and double substitutions for ionized states: Theory, implementation, and examples

1 reference

https://api.crossref.org/works/10.1002%2FJCC.23377

21 January 2018

Double spin-flip approach within equation-of-motion coupled cluster and configuration interaction formalisms: Theory, implementation, and examples.

1 reference

https://api.crossref.org/works/10.1002%2FJCC.23377

21 January 2018

A new electronic structure method for doublet states: configuration interaction in the space of ionized 1h and 2h1p determinants.

1 reference

https://api.crossref.org/works/10.1002%2FJCC.23377

21 January 2018

Charge localization and Jahn-Teller distortions in the benzene dimer cation.

1 reference

https://api.crossref.org/works/10.1002%2FJCC.23377

21 January 2018

Dyson orbitals for ionization from the ground and electronically excited states within equation-of-motion coupled-cluster formalism: theory, implementation, and examples

1 reference

https://api.crossref.org/works/10.1002%2FJCC.23377

21 January 2018

Frozen natural orbitals for ionized states within equation-of-motion coupled-cluster formalism

1 reference

https://api.crossref.org/works/10.1002%2FJCC.23377

21 January 2018

Spin-flip equation-of-motion coupled-cluster electronic structure method for a description of excited states, bond breaking, diradicals, and triradicals

1 reference

https://api.crossref.org/works/10.1002%2FJCC.23377

21 January 2018

Equation-of-motion coupled-cluster methods for open-shell and electronically excited species: the Hitchhiker's guide to Fock space

1 reference

https://api.crossref.org/works/10.1002%2FJCC.23377

21 January 2018

Advances in methods and algorithms in a modern quantum chemistry program package.

1 reference

https://api.crossref.org/works/10.1002%2FJCC.23377

21 January 2018

Psi4: an open-source ab initio electronic structure program

1 reference

https://api.crossref.org/works/10.1002%2FJCC.23377

21 January 2018

Four Bases Score a Run: Ab Initio Calculations Quantify a Cooperative Effect of H-Bonding and π-Stacking on the Ionization Energy of Adenine in the AATT Tetramer.

1 reference

https://api.crossref.org/works/10.1002%2FJCC.23377

21 January 2018

Identifiers

10.1002/JCC.23377

1 reference

Europe PubMed Central

5 August 2017

DBLP publication ID

journals/jcc/EpifanovskyWKLZKMKDK13

1 reference

DBLP Dataset 2021-01-02

28 January 2021

1 reference

Europe PubMed Central

5 August 2017

ResearchGate publication ID

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