On-the-Fly Computation of Frontal Orbitals in Density Matrix Expansions
Author:
Affiliation:
1. Division of Scientific Computing, Department of Information Technology, Uppsala University, Uppsala 751 05, Sweden
Funder
Vetenskapsr?det
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.7b00968
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1. New Developments in Molecular Orbital Theory
2. Inhomogeneous Electron Gas
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4. Crystal structure, vibrational and DFT simulation studies of melaminium dihydrogen phosphite monohydrate
5. In pursuit of negative Fukui functions: examples where the highest occupied molecular orbital fails to dominate the chemical reactivity
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