Open AccessCommunication: A novel implementation to compute MP2 correlation energies without basis set superposition errors and complete basis set extrapolation
Author(s) -
Anant Dixit,
Julien Claudot,
Sébastien Lebègue∥,
Dario Rocca
Publication year - 2017
Publication title -
the journal of chemical physics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.071
H-Index - 357
eISSN - 1089-7690
pISSN - 0021-9606
DOI - 10.1063/1.4985096
Subject(s) - extrapolation , superposition principle , basis set , basis (linear algebra) , lanczos resampling , eigenvalues and eigenvectors , polarizability , perturbation theory (quantum mechanics) , basis function , counterpoise , statistical physics , algorithm , mathematics , quantum mechanics , physics , mathematical analysis , density functional theory , geometry , molecule
Accelerating Research
Robert Robinson Avenue,
Oxford Science Park, Oxford
OX4 4GP, United Kingdom
Address
John Eccles HouseRobert Robinson Avenue,
Oxford Science Park, Oxford
OX4 4GP, United Kingdom