Design of basis sets for precise intermolecular force computation. Investigation of the He2 potential curve using CEPA‐PNO correlated wavefunctions.
Author:
Publisher
AIP Publishing
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://aip.scitation.org/doi/pdf/10.1063/1.437800
Reference5 articles.
1. PNO–CI (pair natural orbital configuration interaction) and CEPA–PNO (coupled electron pair approximation with pair natural orbitals) calculations of molecular systems. I. Outline of the method for closed‐shell states
2. The computation of intermolecular forces with Gaussian basis functions. Illustration with He2
3. Potential energy curve of 1Σ+ Li+/He
4. Potential energy curve of 1Σ+ Li+/He
5. Attractive well of He–He from 3He–4He differential elastic scattering measurements
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1. Theoretical Study on the Low-Lying Electronic States of He 2 , He + 2 , and He ++ 2;Communications in Theoretical Physics;2012-06
2. On the role of bond functions in interaction energy calculations: Ar⋅⋅⋅HCl, Ar⋅⋅⋅H2O, (HF)2;The Journal of Chemical Physics;1995-07-22
3. Three‐body analytical potential for interacting helium atoms;The Journal of Chemical Physics;1994-11
4. Pairwise and many‐body contributions to interaction potentials in Hen clusters;The Journal of Chemical Physics;1993-01
5. MetastableHe2−ions formed by two-electron attachment to the excitedHe2+Σg+2(1σg22σg1) core;Physical Review A;1991-09-01
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