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Items: 1 to 20 of 97

1.

Automatic active space selection for the similarity transformed equations of motion coupled cluster method.

Dutta AK, Nooijen M, Neese F, Izsák R.

J Chem Phys. 2017 Feb 21;146(7):074103. doi: 10.1063/1.4976130.

PMID:
28228040
2.

Exploring the Accuracy of a Low Scaling Similarity Transformed Equation of Motion Method for Vertical Excitation Energies.

Dutta AK, Nooijen M, Neese F, Izsák R.

J Chem Theory Comput. 2018 Jan 9;14(1):72-91. doi: 10.1021/acs.jctc.7b00802. Epub 2017 Dec 19.

PMID:
29206453
3.

Similarity transformed equation of motion coupled-cluster theory based on an unrestricted Hartree-Fock reference for applications to high-spin open-shell systems.

Huntington LMJ, Krupička M, Neese F, Izsák R.

J Chem Phys. 2017 Nov 7;147(17):174104. doi: 10.1063/1.5001320.

PMID:
29117690
5.

A coupled cluster study of the electronic spectroscopy and photochemistry of Cr(CO)6.

Villaume S, Strich A, Daniel C, Perera SA, Bartlett RJ.

Phys Chem Chem Phys. 2007 Dec 14;9(46):6115-22. doi: 10.1039/b709050a. Epub 2007 Oct 11.

PMID:
18167586
6.

Automatic Construction of the Initial Orbitals for Efficient Generalized Valence Bond Calculations of Large Systems.

Wang Q, Zou J, Xu E, Pulay P, Li S.

J Chem Theory Comput. 2019 Jan 8;15(1):141-153. doi: 10.1021/acs.jctc.8b00854. Epub 2018 Dec 11.

PMID:
30481019
7.

Similarity-transformed equation-of-motion vibrational coupled-cluster theory.

Faucheaux JA, Nooijen M, Hirata S.

J Chem Phys. 2018 Feb 7;148(5):054104. doi: 10.1063/1.5004151.

PMID:
29421891
8.

Explicitly correlated similarity transformed equation-of-motion coupled-cluster method.

Bokhan D, Trubnikov DN, Bartlett RJ.

J Chem Phys. 2015 Aug 21;143(7):074111. doi: 10.1063/1.4928736.

PMID:
26298119
9.

An extended multireference study of the electronic states of para-benzyne.

Wang EB, Parish CA, Lischka H.

J Chem Phys. 2008 Jul 28;129(4):044306. doi: 10.1063/1.2955744.

PMID:
18681645
10.

Photodissociation dynamics of the NO dimer. I. Theoretical overview of the ultraviolet singlet excited states.

Levchenko SV, Reisler H, Krylov AI, Gessner O, Stolow A, Shi H, East AL.

J Chem Phys. 2006 Aug 28;125(8):084301.

PMID:
16965006
11.

Excited states from modified coupled cluster methods: Are they any better than EOM CCSD?

Rishi V, Perera A, Nooijen M, Bartlett RJ.

J Chem Phys. 2017 Apr 14;146(14):144104. doi: 10.1063/1.4979078.

PMID:
28411589
12.
13.

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

Kong L, Shamasundar KR, Demel O, Nooijen M.

J Chem Phys. 2009 Mar 21;130(11):114101. doi: 10.1063/1.3089302.

PMID:
19317525
14.

Assessment of low-scaling approximations to the equation of motion coupled-cluster singles and doubles equations.

Goings JJ, Caricato M, Frisch MJ, Li X.

J Chem Phys. 2014 Oct 28;141(16):164116. doi: 10.1063/1.4898709.

PMID:
25362281
15.

A systematic approach to vertically excited states of ethylene using configuration interaction and coupled cluster techniques.

Feller D, Peterson KA, Davidson ER.

J Chem Phys. 2014 Sep 14;141(10):104302. doi: 10.1063/1.4894482.

PMID:
25217911
16.

UV excitations of halons.

Stojanović L, Alyoubi AO, Aziz SG, Hilal RH, Barbatti M.

J Chem Phys. 2016 Nov 14;145(18):184306.

PMID:
27846696
18.

Equation-of-motion coupled cluster method for the description of the high spin excited states.

Musiał M, Lupa Ł, Kucharski SA.

J Chem Phys. 2016 Apr 21;144(15):154105. doi: 10.1063/1.4946031.

PMID:
27389207
19.

Excited states in the multireference state-specific coupled-cluster theory with the complete active space reference.

Ivanov VV, Adamowicz L, Lyakh DI.

J Chem Phys. 2006 May 14;124(18):184302.

PMID:
16709101
20.

Theoretical calculation about the valence and Rydberg excited states of hydrogen cyanide.

Li BT, Li LL, Wu HS.

J Comput Chem. 2012 Feb 15;33(5):484-9. doi: 10.1002/jcc.21991. Epub 2011 Nov 25.

PMID:
22120208

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