original ) (raw )The Jacobi–Wilson method: A new approach to the description of polyatomic molecules
Fabien Gatti
The Journal of Chemical Physics, 2001
View PDFchevron_right
An efficient approach for calculating vibrational wave functions and zero-point vibrational corrections to molecular properties of polyatomic molecules
Kenneth Ruud
The Journal of Chemical Physics, 2000
View PDFchevron_right
Fully numerical hartree-fock methods for molecules
Dage Sundholm
Computer Physics Reports, 1986
View PDFchevron_right
Efficient quantum calculation of the vibrational states of acetylene
Zhitao Shen
Chemical Physics, 2012
View PDFchevron_right
The discrete variable representation of the rotational-vibrational Hamiltonian of triatomic molecules
Laszlo Nemes
View PDFchevron_right
A Symmetry Adapted Algebraic Approach to Molecular Spectroscopy
Roelof Bijker
Symmetries in Science IX, 1997
View PDFchevron_right
A multiconfigurational SCF computational method for the resolution of the vibrational Schr�dinger equation in polyatomic molecules
J Liévin
Theoretica Chimica Acta, 1994
View PDFchevron_right
A Comparison Between Algebraic Models of Molecular Spectroscopy
José Arias
Symmetries in Science X, 1998
View PDFchevron_right
Calculation of the vibrational wave function of polyatomic molecules
Kenneth Ruud
The Journal of Chemical Physics, 2000
View PDFchevron_right
Possibilities and limitations of ab initio calculation of vibrational spectra
Peter Pulay
Journal of Molecular Structure, 1995
View PDFchevron_right
On the variational computation of a large number of vibrational energy levels and wave functions for medium-sized molecules
Attila Császár , Jan Simunek
The Journal of Chemical Physics, 2009
View PDFchevron_right
Final report summary of LDRD 02-LW-022''Quantum Vibrations in Molecules: A New Frontier in Computational Chemistry
Kurt Glaesemann
2004
View PDFchevron_right
Variational quantum approaches for computing vibrational energies of polyatomic molecules
Hans-dieter Meyer , Tucker Carrington
Molecular Physics, 2008
View PDFchevron_right
The calculation of the vibration-rotation energies of triatomic molecules using scattering coordinates
Jonathan Tennyson
Computer Physics Reports, 1986
View PDFchevron_right
Analysis of the Vibrational Spectra of Polyatomic Molecules Using an Algebraic Model: An Application to XH3 Joydeep Choudhury, Nirmal Kumar Sarkar, 2
Joydeep Choudhury
CHINESE JOURNAL OF PHYSICS, 2012
View PDFchevron_right
Multiperturbation approach to potential energy surfaces for polyatomic molecules
Mohammed Abu-Jafar , Donald H Galvan
The Journal of Chemical Physics, 1995
View PDFchevron_right
Franck-Condon factors based on anharmonic vibrational wave functions of polyatomic molecules
Suehiro Iwata
The Journal of Chemical Physics, 2006
View PDFchevron_right
Recent Advances in Wave Function-Based Methods of Molecular-Property Calculations
Sonia Coriani
Chemical Reviews, 2012
View PDFchevron_right
Second-order perturbation theory using correlated orbitals. II. A coupled MCSCF perturbation strategy for electronic spectra and its applications to ethylene, formaldehyde and vinylidene
Olivier Parisel
Chemical Physics, 1996
View PDFchevron_right
Enabling ab initio Hessian and frequency calculations of large molecules
Shridhar Gadre
Journal of Chemical Physics, 2008
View PDFchevron_right
On the efficiency of treating singularities in triatomic variational vibrational computations. The vibrational states of H+3 up to dissociation
Tamás Szidarovszky
Physical Chemistry Chemical Physics, 2010
View PDFchevron_right
Minimal requirements for approximate wavefunctions of molecules
Selma Supek
Theoretica Chimica Acta, 1988
View PDFchevron_right
Fast construction of the Kohn-Sham response function for molecules
Dietrich Foerster
physica status solidi (b), 2010
View PDFchevron_right
Numerical-Analytic Implementation of the Higher-Order Canonical Van Vleck Perturbation Theory for the Interpretation of Medium-Sized Molecule Vibrational Spectra
Sergey Krasnoshchekov
The Journal of Physical Chemistry A, 2012
View PDFchevron_right
Calculating the vibrational spectra of molecules: An introduction for experimentalists with contemporary examples
Robert Meier
2007
View PDFchevron_right
Quantum chemical computational methods have proved to be an essential tool for interpreting and predicting the vibrational spectra
Dr.k sambath kumar
View PDFchevron_right
Spectroscopic properties from hybrid QM, MM molecular dynamics simulation
Sittipong Komin
2009
View PDFchevron_right
Lecture Notes: Three Lectures in Computational Chemistry
Jens Spanget-larsen
2016
View PDFchevron_right
A new quasiclassical method for modeling the high-resolution spectra of polyatomic systems
Petra Kaprálová
The Journal of Chemical Physics, 2008
View PDFchevron_right
Semi-classical methods for vibrational energy levels of triatomic molecules
Susan Colwell
Faraday Discussions of the Chemical Society, 1977
View PDFchevron_right
Anharmonic Vibrational Analysis of the Gas-Phase Infrared Spectrum of 1,1-Difluoroethylene Using the Operator Van Vleck Canonical Perturbation Theory
Sergey Krasnoshchekov
The Journal of Physical Chemistry A, 2013
View PDFchevron_right
A finite difference Hartree–Fock program for atoms and diatomic molecules
Jacek Kobus
Computer Physics Communications, 2013
View PDFchevron_right
Theoretical ROVibrational Energies (TROVE): A robust numerical approach to the calculation of rovibrational energies for polyatomic molecules
Per Jensen
Journal of Molecular Spectroscopy, 2007
View PDFchevron_right
Semiempirical calculations of molecular vibrational frequencies: The MNDO method
Michael McKee
Journal of Molecular Structure, 1978
View PDFchevron_right
Applications of Numerical Methods in Molecular Spectroscopy
Marek Liska
2020
View PDFchevron_right