Accurate and systematically improvable density functional theory embedding for correlated wavefunctions (Q46267716)

20 December 2017

title

Accurate and systematically improvable density functional theory embedding for correlated wavefunctions (English)

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20 December 2017

density functional theory

main subject

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Jason D Goodpaster

1

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20 December 2017

Taylor A Barnes

series ordinal

2

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20 December 2017

Frederick R Manby

series ordinal

3

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20 December 2017

Thomas F Miller

series ordinal

4

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20 December 2017

language of work or name

English

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publication date

1 May 2014

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20 December 2017

Journal of Chemical Physics

published in

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20 December 2017

volume

140

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issue

18

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20 December 2017

page(s)

18A507

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20 December 2017

Theoretical studies of enzymic reactions: dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme

cites work

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Scaled opposite-spin second order Møller-Plesset correlation energy: an economical electronic structure method

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Potential energy surface discontinuities in local correlation methods

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Computer simulation of zeolite structure and reactivity using embedded cluster methods

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QM/MM: what have we learned, where are we, and where do we go from here?

21 January 2018

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The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other fun

21 January 2018

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Problematic Energy Differences between Cumulenes and Poly-ynes: Does This Point to a Systematic Improvement of Density Functional Theory?

21 January 2018

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Accurate frozen-density embedding potentials as a first step towards a subsystem description of covalent bonds

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Identifiers

DOI

10.1063/1.4864040

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20 December 2017

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20 December 2017