Analytic energy gradients for the coupled-cluster singles and doubles with perturbative triples method with the density-fitting approximation.

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Analytic energy gradients for orbital-optimized MP3 and MP2.5 with the density-fitting approximation: An efficient implementation.

P2860

Q47600427-CB13EAA4-6282-463F-83FC-C3ED3C0AFD8A

P2860

Analytic energy gradients for the coupled-cluster singles and doubles with perturbative triples method with the density-fitting approximation.

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name

Analytic energy gradients for ...... density-fitting approximation.

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Analytic energy gradients for ...... density-fitting approximation.

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Analytic energy gradients for ...... density-fitting approximation.

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Analytic energy gradients for ...... density-fitting approximation.

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Analytic energy gradients for ...... density-fitting approximation.

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Analytic energy gradients for ...... density-fitting approximation.

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P1476

Analytic energy gradients for ...... density-fitting approximation.

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P2093

C David Sherrill

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P2860

Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen

Coupled-cluster theory in quantum chemistry

An improved algorithm for analytical gradient evaluation in resolution-of-the-identity second-order Møller-Plesset perturbation theory: Application to alanine tetrapeptide conformational analysis

Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability.

Accuracy and Efficiency of Coupled-Cluster Theory Using Density Fitting/Cholesky Decomposition, Frozen Natural Orbitals, and a t1-Transformed Hamiltonian.

On the Correlation Problem in Atomic and Molecular Systems. Calculation of Wavefunction Components in Ursell‐Type Expansion Using Quantum‐Field Theoretical Methods

General implementation of the resolution-of-the-identity and Cholesky representations of electron repulsion integrals within coupled-cluster and equation-of-motion methods: theory and benchmarks.

Linear scaling density fitting.

Symmetric and asymmetric triple excitation corrections for the orbital-optimized coupled-cluster doubles method: improving upon CCSD(T) and CCSD(T)(Λ): preliminary application.

Analytic energy gradients for the coupled-cluster singles and doubles method with the density-fitting approximation.

P304

044104

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scholarly article

P356

10.1063/1.4994918

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English

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http://www.w3.org/2001/XMLSchema#string

P478

147

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Cd Sherrill

Uğur Bozkaya

P577

2017-07-01T00:00:00Z

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P698

28764345

http://www.w3.org/2001/XMLSchema#string

Analytic energy gradients for the coupled-cluster singles and doubles with perturbative triples method with the density-fitting approximation.

about

P2860

P2860

Analytic energy gradients for the coupled-cluster singles and doubles with perturbative triples method with the density-fitting approximation.

description

name

type

label

prefLabel

P1433

P1476

P2093

P2860

P304

P31

P356

P407

P433

P478

P50

P577

P698

P356

P1433

P1476

P2093

P2860

P304

P31

P356

P407

P433

P478

P50

P577

P698