Accurate ab initio potential curves using bond functions
Author:
Publisher
AIP Publishing
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://aip.scitation.org/doi/pdf/10.1063/1.445349
Reference11 articles.
1. New Techniques for the Computation of Multiconfiguration Self‐Consistent Field (MCSCF) Wavefunctions
2. Applicability of the multi-reference double-excitation CI (MRD-CI) method to the calculation of electronic wavefunctions and comparison with related techniques
3. Study of the ground state potential curve and dipole moment of OH by the method of optimized valence configurations
4. A nearly exact MCSCF+CI calculation of the dissociation energy of OH
5. Configuration interaction calculations for the N2 molecule and its three lowest dissociation limits
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1. Basis Sets for Ab Initio Molecular Orbital Calculations and Intermolecular Interactions;Reviews in Computational Chemistry;2007-01-05
2. Efficient generation of distributed spherical Gaussian basis sets for molecules;International Journal of Quantum Chemistry;2005
3. Bond functions, basis set superposition errors and other practical issues with ab initio calculations of intermolecular potentials;International Reviews in Physical Chemistry;2001-10
4. Bond Functions and Core Correlation Energy Contributions To HeBe Potential;International Journal of Modern Physics C;1998-10
5. A universal basis set for high-precision molecular electronic structure studies: correlation effects in the ground states of , CO, BF and;Journal of Physics B: Atomic, Molecular and Optical Physics;1998-09-14
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