Towards a pair natural orbital coupled cluster method for excited states

被引：91

作者：

Dutta, Achintya Kumar ^{[1
]}

Neese, Frank ^{[1
]}

Izsak, Robert ^{[1
]}

机构：

[1] Max Planck Inst Chem Energiekonvers, Stiftstr 34-36, D-45470 Mulheim, Germany

来源：

JOURNAL OF CHEMICAL PHYSICS | 2016年 / 145卷 / 03期

关键词：

EXCITATION-ENERGIES; BASIS-SETS; EFFICIENT; APPROXIMATE; RESOLUTION; SINGLES; FOCK;

D O I：

10.1063/1.4958734

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The use of back-transformed pair natural orbitals in the calculation of excited state energies, ionization potentials, and electron affinities is investigated within the framework of equation of motion coupled cluster theory and its similarity transformed variant. Possible approaches to a more optimal use of pair natural orbitals in these methods are indicated. Published by AIP Publishing.

引用

页数：8

共 57 条

[1]

AHLRICHS R, 1975, J CHEM PHYS, V62, P1235, DOI 10.1063/1.430638

[2] Locally correlated equation-of-motion coupled cluster theory for the excited states of large molecules [J].

Crawford, TD ;

King, RA .

CHEMICAL PHYSICS LETTERS, 2002, 366 (5-6) :611-622

[3] Long-range charge-transfer excited states in time-dependent density functional theory require non-local exchange [J].

Dreuw, A ;

Weisman, JL ;

Head-Gordon, M .

JOURNAL OF CHEMICAL PHYSICS, 2003, 119 (06) :2943-2946

[4] Speeding up equation of motion coupled cluster theory with the chain of spheres approximation [J].

Dutta, Achintya Kumar ;

Neese, Frank ;

Izsak, Robert .

JOURNAL OF CHEMICAL PHYSICS, 2016, 144 (03)

[5] EOMIP-CCSD(2)*: An Efficient Method for the Calculation of Ionization Potentials [J].

Dutta, Achintya Kumar ;

Vaval, Nayana ;

Pal, Sourav .

JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2015, 11 (06) :2461-2472

[6] Partitioned EOMEA-MBPT(2): An Efficient N5 Scaling Method for Calculation of Electron Affinities [J].

Dutta, Achintya Kumar ;

Gupta, Jitendra ;

Pathak, Himadri ;

Vaval, Nayana ;

Pal, Sourav .

JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2014, 10 (05) :1923-1933

[7] Performance of the EOMIP-CCSD(2) Method for Determining the Structure and Properties of Doublet Radicals: A Benchmark Investigation [J].

Dutta, Achintya Kumar ;

Vaval, Nayana ;

Pal, Sourav .

JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2013, 9 (10) :4313-4331

[8] Perturbative approximations to single and double spin flip equation of motion coupled cluster singles doubles methods [J].

Dutta, Achintya Kumar ;

Pal, Sourav ;

Ghosh, Debashree .

JOURNAL OF CHEMICAL PHYSICS, 2013, 139 (12)

[9] PSEUDONATURAL ORBITALS AS A BASIS FOR SUPERPOSITION OF CONFIGURATIONS .I. HE2+ [J].

EDMISTON, C ;

KRAUSS, M .

JOURNAL OF CHEMICAL PHYSICS, 1966, 45 (05) :1833-&

[10] AN EXTENSION OF THE COUPLED CLUSTER FORMALISM TO EXCITED-STATES .1. [J].

EMRICH, K .

NUCLEAR PHYSICS A, 1981, 351 (03) :379-396

← 1 2 3 4 5 6 →