Accurate ab initio density fitting for multiconfigurational self-consistent field methods (Q46485746)

From Wikidata

Jump to navigation Jump to search

scientific article published in July 2008

edit

Language	Label	Description	Also known as
English	Accurate ab initio density fitting for multiconfigurational self-consistent field methods	scientific article published in July 2008

Statements

instance of

scholarly article

1 reference

stated in

Europe PubMed Central

PubMed publication ID

18624522

retrieved

22 December 2017

reference URL

http://europepmc.org/abstract/MED/18624522

title

Accurate ab initio density fitting for multiconfigurational self-consistent field methods (English)

1 reference

stated in

Europe PubMed Central

PubMed publication ID

18624522

retrieved

22 December 2017

reference URL

http://europepmc.org/abstract/MED/18624522

author

Roland Lindh

series ordinal

3

1 reference

stated in

Europe PubMed Central

PubMed publication ID

18624522

retrieved

22 December 2017

reference URL

http://europepmc.org/abstract/MED/18624522

Thomas Bondo Pedersen

object named as

Thomas Bondo Pedersen

series ordinal

2

0 references

Henrik Koch

object named as

Henrik Koch

series ordinal

6

0 references

Björn Roos

series ordinal

4

object named as

Björn Olof Roos

1 reference

stated in

Europe PubMed Central

PubMed publication ID

18624522

retrieved

22 December 2017

reference URL

http://europepmc.org/abstract/MED/18624522

Alfredo M.J. Sánchez De Merás

series ordinal

5

object named as

Alfredo Sánchez de Merás

1 reference

stated in

Europe PubMed Central

PubMed publication ID

18624522

retrieved

22 December 2017

reference URL

http://europepmc.org/abstract/MED/18624522

Francesco Aquilante

series ordinal

1

object named as

Francesco Aquilante

1 reference

stated in

Europe PubMed Central

PubMed publication ID

18624522

retrieved

22 December 2017

reference URL

http://europepmc.org/abstract/MED/18624522

language of work or name

English

0 references

publication date

1 July 2008

1 reference

stated in

Europe PubMed Central

PubMed publication ID

18624522

retrieved

22 December 2017

reference URL

http://europepmc.org/abstract/MED/18624522

published in

Journal of Chemical Physics

1 reference

stated in

Europe PubMed Central

PubMed publication ID

18624522

retrieved

22 December 2017

reference URL

http://europepmc.org/abstract/MED/18624522

volume

129

1 reference

stated in

Europe PubMed Central

PubMed publication ID

18624522

retrieved

22 December 2017

reference URL

http://europepmc.org/abstract/MED/18624522

issue

2

1 reference

stated in

Europe PubMed Central

PubMed publication ID

18624522

retrieved

22 December 2017

reference URL

http://europepmc.org/abstract/MED/18624522

page(s)

024113

1 reference

stated in

Europe PubMed Central

PubMed publication ID

18624522

retrieved

22 December 2017

reference URL

http://europepmc.org/abstract/MED/18624522

cites work

Quantum chemical calculations show that the uranium molecule U2 has a quintuple bond

1 reference

stated in

Crossref

reference URL

https://api.crossref.org/works/10.1063%2F1.2953696

retrieved

21 January 2018

Photoisomerization mechanism of 11-cis-locked artificial retinal chromophores: acceleration and primary photoproduct assignment

1 reference

stated in

Crossref

reference URL

https://api.crossref.org/works/10.1063%2F1.2953696

retrieved

21 January 2018

Optimizing the driving function for nonequilibrium free-energy calculations in the linear regime: a variational approach.

1 reference

stated in

Crossref

reference URL

https://api.crossref.org/works/10.1063%2F1.2953696

retrieved

21 January 2018

Quenching of tryptophan (1)(pi,pi*) fluorescence induced by intramolecular hydrogen abstraction via an aborted decarboxylation mechanism

1 reference

stated in

Crossref

reference URL

https://api.crossref.org/works/10.1063%2F1.2953696

retrieved

21 January 2018

Polarizability and optical rotation calculated from the approximate coupled cluster singles and doubles CC2 linear response theory using Cholesky decompositions

1 reference

stated in

Crossref

reference URL

https://api.crossref.org/works/10.1063%2F1.2953696

retrieved

21 January 2018

Low-cost evaluation of the exchange Fock matrix from Cholesky and density fitting representations of the electron repulsion integrals.

1 reference

stated in

Crossref

reference URL

https://api.crossref.org/works/10.1063%2F1.2953696

retrieved

21 January 2018

p-Benzoquinone in aqueous solution: Stark shifts in spectra, asymmetry in solvent structure

1 reference

stated in

Crossref

reference URL

https://api.crossref.org/works/10.1063%2F1.2953696

retrieved

21 January 2018

Variation of polarizability in the [4n+2] annulene series: from [22]- to [66]-annulene

1 reference

stated in

Crossref

reference URL

https://api.crossref.org/works/10.1063%2F1.2953696

retrieved

21 January 2018

Relative energy of the high-(5T2g) and low-(1A1g) spin states of the ferrous complexes [Fe(L)(NHS4)]: CASPT2 versus density functional theory

1 reference

stated in

Crossref

reference URL

https://api.crossref.org/works/10.1063%2F1.2953696

retrieved

21 January 2018

Linear scaling density fitting.

1 reference

stated in

Crossref

reference URL

https://api.crossref.org/works/10.1063%2F1.2953696

retrieved

21 January 2018

Analytical time-dependent density functional derivative methods within the RI-J approximation, an approach to excited states of large molecules

1 reference

stated in

Crossref

reference URL

https://api.crossref.org/works/10.1063%2F1.2953696

retrieved

21 January 2018

Fast noniterative orbital localization for large molecules.

1 reference

stated in

Crossref

reference URL

https://api.crossref.org/works/10.1063%2F1.2953696

retrieved

21 January 2018

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

1 reference

stated in

Crossref

reference URL

https://api.crossref.org/works/10.1063%2F1.2953696

retrieved

21 January 2018

Dimetalloendofullerene U(2)@C(60) has a U-U multiple bond consisting of sixfold one-electron-two-center bonds.

1 reference

stated in

Crossref

reference URL

https://api.crossref.org/works/10.1063%2F1.2953696

retrieved

21 January 2018

Use of approximate integrals in ab initio theory. An application in MP2 energy calculations

1 reference

stated in

Crossref

reference URL

https://api.crossref.org/works/10.1063%2F1.2953696

retrieved

21 January 2018

RI-MP2: first derivatives and global consistency

1 reference

stated in

Crossref

reference URL

https://api.crossref.org/works/10.1063%2F1.2953696

retrieved

21 January 2018

MOLCAS: a program package for computational chemistry

1 reference

stated in

Crossref

reference URL

https://api.crossref.org/works/10.1063%2F1.2953696

retrieved

21 January 2018

Cholesky Decomposition-Based Multiconfiguration Second-Order Perturbation Theory (CD-CASPT2): Application to the Spin-State Energetics of CoIII(diiminato)(NPh)

1 reference

stated in

Crossref

reference URL

https://api.crossref.org/works/10.1063%2F1.2953696

retrieved

21 January 2018

The Poisson equation in density fitting for the Kohn-Sham Coulomb problem

1 reference

stated in

Crossref

reference URL

https://api.crossref.org/works/10.1063%2F1.2953696

retrieved

21 January 2018

Fast linear scaling second-order Møller-Plesset perturbation theory (MP2) using local and density fitting approximations

1 reference

stated in

Crossref

reference URL

https://api.crossref.org/works/10.1063%2F1.2953696

retrieved

21 January 2018

Fast Hartree–Fock theory using local density fitting approximations

1 reference

stated in

Crossref

reference URL

https://api.crossref.org/works/10.1063%2F1.2953696

retrieved

21 January 2018

Coupled‐cluster theory employing approximate integrals: An approach to avoid the input/output and storage bottlenecks

1 reference

stated in

Crossref

reference URL

https://api.crossref.org/works/10.1063%2F1.2953696

retrieved

21 January 2018

An efficient implementation of second analytical derivatives for density functional methods

1 reference

stated in

Crossref

reference URL

https://api.crossref.org/works/10.1063%2F1.2953696

retrieved

21 January 2018

Nuclear second analytical derivative calculations using auxiliary basis set expansions

1 reference

stated in

Crossref

reference URL

https://api.crossref.org/works/10.1063%2F1.2953696

retrieved

21 January 2018

Identifiers

DOI

10.1063/1.2953696

1 reference

stated in

Europe PubMed Central

PubMed publication ID

18624522

retrieved

22 December 2017

reference URL

http://europepmc.org/abstract/MED/18624522

Fatcat ID

release_7ygrb7pe2banno7qrbqerqpt5q

1 reference

stated in

Fatcat

reference URL

https://api.fatcat.wiki/v0/release/7ygrb7pe2banno7qrbqerqpt5q

retrieved

24 November 2022

based on heuristic

mapped directly with Wikidata item

PubMed publication ID

18624522

1 reference

stated in

Europe PubMed Central

PubMed publication ID

18624522

retrieved

22 December 2017

reference URL

http://europepmc.org/abstract/MED/18624522

ResearchGate publication ID

5226901

0 references

 

Sitelinks

Wikipedia(0 entries)

edit

Wikibooks(0 entries)

edit

Wikinews(0 entries)

edit

Wikiquote(0 entries)

edit

Wikisource(0 entries)

edit

Wikiversity(0 entries)

edit

Wikivoyage(0 entries)

edit

Wiktionary(0 entries)

edit

Multilingual sites(0 entries)

edit

Retrieved from "https://www.wikidata.org/w/index.php?title=Q46485746&oldid=2231876028"