Related references
Note: Only part of the references are listed.Structures and harmonic vibrational frequencies for excited states of diatomic molecules with CCSD(R12) and CCSD(F12) models
Jun Yang et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Explicitly correlated combined coupled-cluster and perturbation methods
Toru Shiozaki et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Explicitly correlated intermolecular distances and interaction energies of hydrogen bonded complexes
Joseph R. Lane et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Higher-order explicitly correlated coupled-cluster methods
Toru Shiozaki et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
High level coupled cluster determination of the structure, frequencies, and heat of formation of water
David Feller et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Accurate calculation of vibrational frequencies using explicitly correlated coupled-cluster theory
Guntram Rauhut et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Anharmonic vibrational frequencies and vibrationally-averaged structures of key species in hydrocarbon combustion: HCO+, HCO, HNO, HOO, HOO-, CH3+, and CH3
Murat Keceli et al.
MOLECULAR PHYSICS (2009)
Explicitly correlated coupled cluster F12 theory with single and double excitations
Jozef Noga et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Variational quantum approaches for computing vibrational energies of polyatomic molecules
Joel M. Bowman et al.
MOLECULAR PHYSICS (2008)
Quantitative quantum chemistry
Trygve Helgaker et al.
MOLECULAR PHYSICS (2008)
Equations of explicitly-correlated coupled-cluster methods
Toru Shiozaki et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2008)
Basis set limit CCSD(T) harmonic vibrational frequencies
David P. Tew et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2007)
QED and relativistic corrections in superheavy elements
P. Indelicato et al.
EUROPEAN PHYSICAL JOURNAL D (2007)
Basis set convergence of post-CCSD contributions to molecular atomization energies
Amir Karton et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Factors contributing to the accuracy of harmonic force field calculations for water
Michael H. Cortez et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2007)
New implementation of second-order Moller-Plesset perturbation theory with an analytic Slater-type geminal
Seiichiro Ten-no
JOURNAL OF CHEMICAL PHYSICS (2007)
Vibrational structure theory: new vibrational wave function methods for calculation of anharmonic vibrational energies and vibrational contributions to molecular properties
Ove Christiansen
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2007)
On the spectroscopic and thermochemical properties of ClO, BrO, IO, and their anions
Kirk A. Peterson et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2006)
CVRQD ab initio ground-state adiabatic potential energy surfaces for the water molecule
Paolo Barletta et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
High-accuracy extrapolated ab initio thermochemistry.: II.: Minor improvements to the protocol and a vital simplification
Yannick J. Bomble et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Alternative formulation of the matrix elements in MP2-R12 theory
S Kedzuch et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2005)
Universal R12 suited basis sets for atoms from lithium to fluorine
S Kedzuch et al.
MOLECULAR PHYSICS (2005)
Coupled-cluster connected quadruples and quintuples corrections to the harmonic vibrational frequencies and equilibrium bond distances of HF, N2, F2, and CO
TA Ruden et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Combined coupled-cluster and many-body perturbation theories
S Hirata et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
HEAT:: High accuracy extrapolated ab initio thermochemistry
A Tajti et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Efficient calculation of potential energy surfaces for the generation of vibrational wave functions
G Rauhut
JOURNAL OF CHEMICAL PHYSICS (2004)
High excitations in coupled-cluster series:: vibrational energy levels of ammonia
T Rajamäki et al.
MOLECULAR PHYSICS (2004)
Initiation of explicitly correlated Slater-type geminal theory
S Ten-No
CHEMICAL PHYSICS LETTERS (2004)
On the accuracy limits of orbital expansion methods:: Explicit effects of k-functions on atomic and molecular energies
EF Valeev et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
First principles prediction of isotopic shifts in H2O
DW Schwenke
JOURNAL OF CHEMICAL PHYSICS (2003)
The diagonal Born-Oppenheimer correction beyond the Hartree-Fock approximation
EF Valeev et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Accuracy of spectroscopic constants of diatomic molecules from ab initio calculations
F Pawlowski et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
High-accuracy ab initio rotation-vibration transitions for water
OL Polyansky et al.
SCIENCE (2003)
Towards universal R12 consistent basis sets
J Noga et al.
COLLECTION OF CZECHOSLOVAK CHEMICAL COMMUNICATIONS (2003)
Accurate correlation consistent basis sets for molecular core-valence correlation effects: The second row atoms Al-Ar, and the first row atoms B-Ne revisited
KA Peterson et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
Explicitly correlated second-order Moller-Plesset methods with auxiliary basis sets
W Klopper et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
Analytic second derivatives for the full coupled-cluster singles, doubles, and triples model:: Nuclear magnetic shielding constants for BH, HF, CO, N2, N2O, and O3
J Gauss
JOURNAL OF CHEMICAL PHYSICS (2002)
Analytic gradients for the coupled-cluster singles, doubles, and triples (CCSDT) model
J Gauss et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
Two-electron relativistic corrections to the potential energy surface and vibration-rotation levels of water
HM Quiney et al.
CHEMICAL PHYSICS LETTERS (2001)
Experimental energy levels of the water molecule
J Tennyson et al.
JOURNAL OF PHYSICAL AND CHEMICAL REFERENCE DATA (2001)
Beyond the potential energy surface:: Ab initio corrections to the Born-Oppenheimer approximation for H2O
DW Schwenke
JOURNAL OF PHYSICAL CHEMISTRY A (2001)
Estimation of Lamb-shift effects for molecules:: Application to the rotation-vibration spectra of water -: art. no. 024502
P Pyykkö et al.
PHYSICAL REVIEW A (2001)
Accurately solving the electronic Schrodinger equation of atoms and molecules by extrapolating to the basis set limit.: I.: The helium dimer (He2)
RJ Gdanitz
JOURNAL OF CHEMICAL PHYSICS (2000)
Performance of CCSDT for diatomic dissociation energies
D Feller et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
Basis-set convergence of the two-electron Darwin term
A Halkier et al.
CHEMICAL PHYSICS LETTERS (2000)
A CCSDT study of the effects of higher order correlation on spectroscopic constants. I. First row diatomic hydrides
D Feller et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
Analytic first and second derivatives for the CCSDT-n (n=1-3) models: a first step towards the efficient calculation of CCSDT properties
J Gauss et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2000)
Share Paper
