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Frozen natural orbitals for ionized states within equation-of-motion coupled-cluster formalism
National licenceAmerican Institute of Physics | 2010| -
The effect of microhydration on ionization energies of thymine
National licenceRoyal Society of Chemistry | 2011| -
General implementation of the resolution-of-the-identity and Cholesky representations of electron repulsion integrals within coupled-cluster and equation-of-motion methods: Theory and benchmarks
Online Contents | 2013|Contributors: Khistyaev, Kirill -
New implementation of high‐level correlated methods using a general block tensor library for high‐performance electronic structure calculations
Online Contents | 2013|Contributors: Khistyaev, Kirill -
Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
Taylor & Francis Verlag | 2015| -
Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
British Library Online Contents | 2015| -
Software for the frontiers of quantum chemistry:An overview of developments in the Q-Chem 5 package
Free accessBASE | 2021| -
Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
Free accessAmerican Institute of Physics | 2021| -
Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
Free accessBASE | 2021| -
Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
Online Contents | 2015|Contributors: Khistyaev, Kirill
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