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

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

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http://www.wikidata.org/entity/Q50961889
A toolchain for the automatic generation of computer codes for correlated wavefunction calculations.Time-dependent N-electron valence perturbation theory with matrix product state reference wavefunctions for large active spaces and basis sets: Applications to the chromium dimer and all-trans polyenes.Analytic first derivatives of floating occupation molecular orbital-complete active space configuration interaction on graphical processing units.Accurate Excited-State Geometries: A CASPT2 and Coupled-Cluster Reference Database for Small Molecules.Comparison of fully internally and strongly contracted multireference configuration interaction procedures.Analytic formulation of derivative coupling vectors for complete active space configuration interaction wavefunctions with floating occupation molecular orbitals.Automatic Differentiation in Quantum Chemistry with Applications to Fully Variational Hartree-Fock.
P2860

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

Item
http://www.wikidata.org/entity/Q50961889
description
2015 nî lūn-bûn
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2015年の論文
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2015年学术文章
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2015年学术文章
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2015年学术文章
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name
Communication: automatic code ...... tracted multireference theory.
@en
Communication: automatic code ...... tracted multireference theory.
@nl
type
label
Communication: automatic code ...... tracted multireference theory.
@en
Communication: automatic code ...... tracted multireference theory.
@nl
prefLabel
Communication: automatic code ...... tracted multireference theory.
@en
Communication: automatic code ...... tracted multireference theory.
@nl
P1433
P1476
P2093
P304
P31
P356
P407
P433
P478
P577
P5875
P698
P818
P921
P356
P1433
P1476
Communication: automatic code ...... tracted multireference theory.
@en
P2093
P304
P31
P356
P407
P433
P478
P577
P5875
P698
P818
P921