Chemical Physics

1

State specific multireference Møller–Plesset perturbation theory: A few applications to ground, excited and ionized states

Sudip Chattopadhyay, Uttam Sinha Mahapatra, Rajat K. Chaudhuri

Journal:

Chemical Physics

Year:

2012

Language:

english

File:

PDF, 428 KB

english, 2012

2

Multireference coupled cluster study of the oxyallyl diradical

Daniel Šimsa, Ondřej Demel, Kiran Bhaskaran-Nair, Ivan Hubač, Pavol Mach, Jiří Pittner

Journal:

Chemical Physics

Year:

2012

Language:

english

File:

PDF, 204 KB

english, 2012

3

Meaning and magnitude of the reduced density matrix cumulants

Matthias Hanauer, Andreas Köhn

Journal:

Chemical Physics

Year:

2012

Language:

english

File:

PDF, 603 KB

english, 2012

4

Recursive formulation of the multiconfigurational time-dependent Hartree method for fermions, bosons and mixtures thereof in terms of one-body density operators

Ofir E. Alon, Alexej I. Streltsov, Kaspar Sakmann, Axel U.J. Lode, Julian Grond, Lorenz S. Cederbaum

Journal:

Chemical Physics

Year:

2012

Language:

english

File:

PDF, 374 KB

english, 2012

5

Quartic scaling analytical gradients of scaled opposite-spin CC2

Nina O.C. Winter, Christof Hättig

Journal:

Chemical Physics

Year:

2012

Language:

english

File:

PDF, 608 KB

english, 2012

6

Efficient iterative diagonalization of the Bose–Hubbard model for ultracold bosons in a periodic optical trap

Ágnes Szabados, Péter Jeszenszki, Péter R. Surján

Journal:

Chemical Physics

Year:

2012

Language:

english

File:

PDF, 476 KB

english, 2012

7

Long-range asymptotic expansion of the diagonal Born–Oppenheimer correction

Michał Przybytek, Bogumił Jeziorski

Journal:

Chemical Physics

Year:

2012

Language:

english

File:

PDF, 286 KB

english, 2012

8

Ground and excited state geometries via Mukherjee’s multireference coupled-cluster method

Thomas-C. Jagau, Jürgen Gauss

Journal:

Chemical Physics

Year:

2012

Language:

english

File:

PDF, 756 KB

english, 2012

9

Constrained variational approach for energy derivatives in Intermediate Hamiltonian Fock-space coupled-cluster theory

Aryya Ghosh, Jitendra Gupta, Sourav Pal, Nayana Vaval

Journal:

Chemical Physics

Year:

2012

Language:

english

File:

PDF, 192 KB

english, 2012

10

Separation of strong (bond-breaking) from weak (dynamical) correlation

Werner Kutzelnigg

Journal:

Chemical Physics

Year:

2012

Language:

english

File:

PDF, 220 KB

english, 2012

11

A QM/MM-MD study on protein electronic properties: Circular dichroism spectra of oxytocin and insulin

Yuya Kitagawa, Yoshinobu Akinaga, Yukio Kawashima, Jaewoon Jung, Seiichiro Ten-no

Journal:

Chemical Physics

Year:

2012

Language:

english

File:

PDF, 1.12 MB

english, 2012

12

The coupled cluster approach with a hybrid treatment of connected triple excitations: Spectroscopic constants in open-shell diatomic molecules, and bond-breaking or twisting potential energy surfaces

Zhuangfei Kou, Jun Shen, Enhua Xu, Shuhua Li

Journal:

Chemical Physics

Year:

2012

Language:

english

File:

PDF, 490 KB

english, 2012

13

Wavefunction quality of single- and multi-reference coupled-cluster and configuration interaction methods: The P4 and H8 model systems

Daniel Pape, Michael Hanrath

Journal:

Chemical Physics

Year:

2012

Language:

english

File:

PDF, 832 KB

english, 2012

14

Nuclear size effects in rotational spectra: A tale with a twist

Stefan Knecht, Trond Saue

Journal:

Chemical Physics

Year:

2012

Language:

english

File:

PDF, 417 KB

english, 2012

15

Charge-consistent redefinition of Fock integrals

Yu-ya Ohnishi, So Hirata

Journal:

Chemical Physics

Year:

2012

Language:

english

File:

PDF, 279 KB

english, 2012

16

Calculation of the two-electron Darwin term using explicitly correlated wave functions

Nils Middendorf, Sebastian Höfener, Wim Klopper, Trygve Helgaker

Journal:

Chemical Physics

Year:

2012

Language:

english

File:

PDF, 302 KB

english, 2012

17

The optimized orbital coupled cluster doubles method and optical rotation

Grant D. Lindh, Taylor J. Mach, T. Daniel Crawford

Journal:

Chemical Physics

Year:

2012

Language:

english

File:

PDF, 286 KB

english, 2012

18

Single reference Coupled Cluster treatment of nearly degenerate problems: Cohesive energy of antiferromagnetic lattices of spin 1 centers

Jean-Paul Malrieu

Journal:

Chemical Physics

Year:

2012

Language:

english

File:

PDF, 209 KB

english, 2012

19

Biorthogonal moment expansions in coupled-cluster theory: Review of key concepts and merging the renormalized and active-space coupled-cluster methods

Jun Shen, Piotr Piecuch

Journal:

Chemical Physics

Year:

2012

Language:

english

File:

PDF, 493 KB

english, 2012

20

Editorial – Electron correlation

Journal:

Chemical Physics

Year:

2012

Language:

english

File:

PDF, 115 KB

english, 2012

21

IFC (Editorial Board)

Journal:

Chemical Physics

Year:

2012

Language:

english

File:

PDF, 32 KB

english, 2012

22

On the approximation of the similarity-transformed Hamiltonian in single-reference and multireference coupled cluster theory

Francesco A. Evangelista, Jürgen Gauss

Journal:

Chemical Physics

Year:

2012

Language:

english

File:

PDF, 396 KB

english, 2012

23

Various formulations of the Fock-space coupled-cluster method: Advantages and disadvantages in their practical implementations

Leszek Meissner

Journal:

Chemical Physics

Year:

2012

Language:

english

File:

PDF, 249 KB

english, 2012

24

Accurate solutions of the Schrödinger and Dirac equations of , HD+, and HT+: With and without Born–Oppenheimer approximation and under magnetic field

Atsushi Ishikawa, Hiroyuki Nakashima, Hiroshi Nakatsuji

Journal:

Chemical Physics

Year:

2012

Language:

english

File:

PDF, 452 KB

english, 2012

25

Nonadiabatic coupling terms for the GVVPT2 variant of multireference perturbation theory

Yuriy G. Khait, Daniel Theis, Mark R. Hoffmann

Journal:

Chemical Physics

Year:

2012

Language:

english

File:

PDF, 248 KB

english, 2012

26

Bridging the gap between quantum Monte Carlo and F12-methods

Sambasiva Rao Chinnamsetty, Hongjun Luo, Wolfgang Hackbusch, Heinz-Jürgen Flad, André Uschmajew

Journal:

Chemical Physics

Year:

2012

Language:

english

File:

PDF, 337 KB

english, 2012

27

Volume 401; Issue none

State specific multireference Møller–Plesset perturbation theory: A few applications to ground, excited and ionized states

Multireference coupled cluster study of the oxyallyl diradical

Meaning and magnitude of the reduced density matrix cumulants

Recursive formulation of the multiconfigurational time-dependent Hartree method for fermions, bosons and mixtures thereof in terms of one-body density operators

Quartic scaling analytical gradients of scaled opposite-spin CC2

Efficient iterative diagonalization of the Bose–Hubbard model for ultracold bosons in a periodic optical trap

Long-range asymptotic expansion of the diagonal Born–Oppenheimer correction

Ground and excited state geometries via Mukherjee’s multireference coupled-cluster method

Constrained variational approach for energy derivatives in Intermediate Hamiltonian Fock-space coupled-cluster theory

Separation of strong (bond-breaking) from weak (dynamical) correlation

A QM/MM-MD study on protein electronic properties: Circular dichroism spectra of oxytocin and insulin

The coupled cluster approach with a hybrid treatment of connected triple excitations: Spectroscopic constants in open-shell diatomic molecules, and bond-breaking or twisting potential energy surfaces

Wavefunction quality of single- and multi-reference coupled-cluster and configuration interaction methods: The P4 and H8 model systems

Nuclear size effects in rotational spectra: A tale with a twist

Charge-consistent redefinition of Fock integrals

Calculation of the two-electron Darwin term using explicitly correlated wave functions

The optimized orbital coupled cluster doubles method and optical rotation

Single reference Coupled Cluster treatment of nearly degenerate problems: Cohesive energy of antiferromagnetic lattices of spin 1 centers

Biorthogonal moment expansions in coupled-cluster theory: Review of key concepts and merging the renormalized and active-space coupled-cluster methods

Editorial – Electron correlation

IFC (Editorial Board)

On the approximation of the similarity-transformed Hamiltonian in single-reference and multireference coupled cluster theory

Various formulations of the Fock-space coupled-cluster method: Advantages and disadvantages in their practical implementations

Accurate solutions of the Schrödinger and Dirac equations of , HD+, and HT+: With and without Born–Oppenheimer approximation and under magnetic field

Nonadiabatic coupling terms for the GVVPT2 variant of multireference perturbation theory

Bridging the gap between quantum Monte Carlo and F12-methods

Contents