A toolchain for the automatic generation of computer codes for correlated wavefunction calculations (Q45302683)

11 December 2017

A toolchain for the automatic generation of computer codes for correlated wavefunction calculations (English)

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11 December 2017

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5

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PubMed ID

28608423

11 December 2017

Kantharuban Sivalingam

object named as

Kantharuban Sivalingam

2

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Martin Krupička

object named as

Martin Krupička

1

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author name string

Lee Huntington

3

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PubMed ID

28608423

11 December 2017

Alexander A Auer

4

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11 December 2017

13 June 2017

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Journal of Computational Chemistry

11 December 2017

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11 December 2017

38

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11 December 2017

1853-1868

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11 December 2017

21

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An efficient matrix-matrix multiplication based antisymmetric tensor contraction engine for general order coupled cluster

11 December 2017

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Explicitly correlated coupled-cluster singles and doubles method based on complete diagrammatic equations.

21 January 2018

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Equations of explicitly-correlated coupled-cluster methods.

21 January 2018

1 reference

A fully simultaneously optimizing genetic approach to the highly excited coupled-cluster factorization problem.

21 January 2018

1 reference

Communication: automatic code generation enables nuclear gradient computations for fully internally contracted multireference theory.

21 January 2018

1 reference

State specific equation of motion coupled cluster method in general active space.

21 January 2018

1 reference

Communication: multireference equation of motion coupled cluster: a transform and diagonalize approach to electronic structure

21 January 2018

1 reference

Multireference equation-of-motion coupled cluster theory.

21 January 2018

1 reference

A new internally contracted multi-reference configuration interaction method.

21 January 2018

1 reference

Multireference configuration interaction theory using cumulant reconstruction with internal contraction of density matrix renormalization group wave function

21 January 2018

1 reference

Perturbative treatment of triple excitations in internally contracted multireference coupled cluster theory.

21 January 2018

1 reference

Basic Linear Algebra Subprograms for Fortran Usage

21 January 2018

1 reference

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

21 January 2018

1 reference

Comparison of fully internally and strongly contracted multireference configuration interaction procedures.

21 January 2018

1 reference

21 January 2018

The ORCA program system

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Calculation of properties with the coupled-cluster method

21 January 2018

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The equation of motion coupled‐cluster method. A systematic biorthogonal approach to molecular excitation energies, transition probabilities, and excited state properties

21 January 2018

1 reference

Fourth‐order Mo/ller–Plessett perturbation theory in the local correlation treatment. I. Method

21 January 2018

1 reference

Magneto-Structural Correlations in a Series of Pseudotetrahedral [Co(II)(XR)4](2-) Single Molecule Magnets: An ab Initio Ligand Field Study.

21 January 2018

1 reference

Efficient and accurate local approximations to coupled-electron pair approaches: An attempt to revive the pair natural orbital method.

21 January 2018

1 reference

Exploring the Accuracy Limits of Local Pair Natural Orbital Coupled-Cluster Theory.

21 January 2018

1 reference

Theoretical Analysis of the Spin Hamiltonian Parameters in Co(II)S4Complexes, Using Density Functional Theory and Correlated ab initio Methods

21 January 2018

1 reference

21 January 2018

Identifiers

DOI

10.1002/JCC.24833

1 reference

journals/jcc/KrupickaSHAN17

11 December 2017

1 reference

DBLP Dataset 2021-01-02

28 January 2021

1 reference

PubMed ID

28608423