Related references
Note: Only part of the references are listed.Finding important, anharmonic terms in the sixth-order potential energy function by the scaled hypersphere search method: An application to vibrational analyses of molecules and clusters
Satoshi Maeda et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Interpolating moving least-squares methods for fitting potential energy surfaces: A strategy for efficient automatic data point placement in high dimensions
Richard Dawes et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
MULTIMODE quantum calculations of intramolecular vibrational energies of the water dimer and trimer using ab initio-based potential energy surfaces
Yimin Wang et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Calculating molecular vibrational spectra beyond the harmonic approximation
Ching Yeh Lin et al.
THEORETICAL CHEMISTRY ACCOUNTS (2008)
Automatic generation of potential energy and property surfaces of polyatomic molecules in normal coordinates
D. Toffoli et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Using redundant coordinates to represent potential energy surfaces with lower-dimensional functions
Sergei Manzhos et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Full dimensional quantum calculations of vibrational energies of N-methyl acetamide
A. L. Kaledin et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2007)
Exploring the effect of anharmonicity of molecular vibrations on thermodynamic properties
Bosiljka Njegic et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Ab initio vibrational state calculations with a quartic force field:: Applications to H2CO, C2H4, CH3OH, CH3CCH, and C6H6
K Yagi et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
A derivation of the frozen-orbital unrestricted open-shell and restricted closed-shell second-order perturbation theory analytic gradient expressions
CM Aikens et al.
THEORETICAL CHEMISTRY ACCOUNTS (2003)
Fourier grid Hamiltonian method for solving the vibrational Schrodinger equation in internal coordinates: Theory and test applications
J Stare et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2003)
Efficient computer implementation of the renormalized coupled-cluster methods: The R-CCSD[T], R-CCSD(T), CR-CCSD[T], and CR-CCSD(T) approaches
P Piecuch et al.
COMPUTER PHYSICS COMMUNICATIONS (2002)
A new analytic form of ab initio potential energy function:: An application to H2O
K Yagi et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
First-principles rovibrational analysis of the H-3(+)-molecule
R Jaquet
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY (2002)
The Distributed Data Interface in GAMESS
GD Fletcher et al.
COMPUTER PHYSICS COMMUNICATIONS (2000)