Explicitly Correlated Coupled Cluster Calculations for the Benzenium Ion (C6H7+) and Its Complexes with Ne and Ar

The Journal of Physical Chemistry A ◽

10.1021/jp207905t ◽

2011 ◽

Vol 115 (46) ◽

pp. 13664-13672 ◽

Author(s):

Peter Botschwina ◽

Rainer Oswald

Keyword(s):

Coupled Cluster ◽

Cluster Calculations ◽

Explicitly Correlated ◽

Coupled Cluster Calculations

Download Full-text

Explicitly correlated coupled cluster calculations of the dissociation energies and barriers to concerted hydrogen exchange of (HF)n oligomers (n = 2,3,4,5)

Molecular Physics ◽

10.1080/00268979809482299 ◽

1998 ◽

Vol 94 (1) ◽

pp. 105-119 ◽

Author(s):

WIM KLOPPER ◽

MARTIN QUACK ◽

MARTIN SUHM

Keyword(s):

Hydrogen Exchange ◽

Coupled Cluster ◽

Dissociation Energies ◽

Cluster Calculations ◽

Explicitly Correlated ◽

Coupled Cluster Calculations

Download Full-text

Explicitly correlated coupled cluster calculations for the propargyl cation (H2C3H+) and related species

Physical Chemistry Chemical Physics ◽

10.1039/c1cp20206e ◽

2011 ◽

Vol 13 (17) ◽

pp. 7921 ◽

Author(s):

Peter Botschwina ◽

Rainer Oswald ◽

Guntram Rauhut

Keyword(s):

Related Species ◽

Coupled Cluster ◽

Cluster Calculations ◽

Explicitly Correlated ◽

Coupled Cluster Calculations

Download Full-text

Threshold Photoelectron Spectroscopy of the Methyl Radical Isotopomers, CH3, CH2D, CHD2and CD3: Synergy between VUV Synchrotron Radiation Experiments and Explicitly Correlated Coupled Cluster Calculations†

The Journal of Physical Chemistry A ◽

10.1021/jp909422q ◽

2010 ◽

Vol 114 (14) ◽

pp. 4818-4830 ◽

Author(s):

Bárbara K. Cunha de Miranda ◽

Christian Alcaraz ◽

Mohamed Elhanine ◽

Bastian Noller ◽

Patrick Hemberger ◽

...

Keyword(s):

Synchrotron Radiation ◽

Photoelectron Spectroscopy ◽

Coupled Cluster ◽

Methyl Radical ◽

Cluster Calculations ◽

Explicitly Correlated ◽

Coupled Cluster Calculations

Download Full-text

Anharmonic frequencies of [F,C,N,X] isomers (X=O,S) obtained from explicitly correlated coupled-cluster calculations

Chemical Physics ◽

10.1016/j.chemphys.2011.06.015 ◽

2011 ◽

Vol 387 (1-3) ◽

pp. 1-4 ◽

Author(s):

V.-M. Rodriguez-Betancourtt ◽

V.-M. Quezada-Navarro ◽

M. Neff ◽

G. Rauhut

Keyword(s):

Coupled Cluster ◽

Cluster Calculations ◽

Anharmonic Frequencies ◽

Explicitly Correlated ◽

Coupled Cluster Calculations

Download Full-text

Explicitly Correlated Coupled Cluster Calculations for Molecules Containing Group 11 (Cu, Ag, Au) and 12 (Zn, Cd, Hg) Elements: Optimized Complementary Auxiliary Basis Sets for Valence and Core–Valence Basis Sets

Journal of Chemical Theory and Computation ◽

10.1021/ct200856f ◽

2012 ◽

Vol 8 (2) ◽

pp. 518-526 ◽

Author(s):

J. Grant Hill ◽

Kirk A. Peterson

Keyword(s):

Coupled Cluster ◽

Cluster Calculations ◽

Valence Basis Sets ◽

Explicitly Correlated ◽

Coupled Cluster Calculations

Download Full-text

The accuracy of atomization energies from explicitly correlated coupled-cluster calculations

The Journal of Chemical Physics ◽

10.1063/1.1384011 ◽

2001 ◽

Vol 115 (5) ◽

pp. 2022-2032 ◽

Author(s):

Jozef Noga ◽

Pierre Valiron ◽

Wim Klopper

Keyword(s):

Coupled Cluster ◽

Cluster Calculations ◽

Explicitly Correlated ◽

Coupled Cluster Calculations

Download Full-text

Communication: Convergence of anharmonic infrared intensities of hydrogen fluoride in traditional and explicitly correlated coupled cluster calculations

The Journal of Chemical Physics ◽

10.1063/1.3647566 ◽

2011 ◽

Vol 135 (13) ◽

pp. 131103 ◽

Author(s):

Kalju Kahn ◽

Bernard Kirtman ◽

Alexander Hagen ◽

Jozef Noga

Keyword(s):

Hydrogen Fluoride ◽

Coupled Cluster ◽

Cluster Calculations ◽

Explicitly Correlated ◽

Infrared Intensities ◽

Coupled Cluster Calculations

Download Full-text

Erratum: “The accuracy of atomization energies from explicitly correlated coupled-cluster calculations” [J. Chem. Phys. 115, 2022 (2001)]

The Journal of Chemical Physics ◽

10.1063/1.1491401 ◽

2002 ◽

Vol 117 (6) ◽

pp. 2989-2989 ◽

Author(s):

Jozef Noga ◽

Pierre Valiron ◽

Wim Klopper

Keyword(s):

Chem Phys ◽

Coupled Cluster ◽

Cluster Calculations ◽

Explicitly Correlated ◽

Coupled Cluster Calculations

Download Full-text

Explicitly Correlated Coupled Cluster Calculations for Propadienylidene (H2CCC)†

The Journal of Physical Chemistry A ◽

10.1021/jp102702n ◽

2010 ◽

Vol 114 (36) ◽

pp. 9782-9787 ◽

Author(s):

Peter Botschwina ◽

Rainer Oswald

Keyword(s):

Coupled Cluster ◽

Cluster Calculations ◽

Explicitly Correlated ◽

Coupled Cluster Calculations

Download Full-text

On the equilibrium structures of the complexes H2C3H+·Ar and c-C3H3+·Ar: Results of explicitly correlated coupled cluster calculations

The Journal of Chemical Physics ◽

10.1063/1.3525466 ◽

2011 ◽

Vol 134 (4) ◽

pp. 044305 ◽

Author(s):

Peter Botschwina ◽

Rainer Oswald

Keyword(s):

Coupled Cluster ◽

Cluster Calculations ◽

Explicitly Correlated ◽

Equilibrium Structures ◽

Coupled Cluster Calculations

Download Full-text