Dec 21, 2020 · The concept of effective one-electron potentials (EOPs) has proven to be extremely useful in efficient description of electronic structure of chemical systems.

Mar 5, 2021 · The EOP technique is then applied to reduce the high computational costs of the effective fragment charge-transfer (CT) terms being the ...

Nov 15, 2020 · The concept of effective one-electron potentials (EOP) has proven to be extremely useful in efficient description of electronic structure of ...

Feb 3, 2020 · A general method for effective OEP-based elimination of electron repulsion integrals (ERI), that is tuned towards the fragment-based calculation methodologies.

The EOP technique is then applied to reduce the high computational costs of the effective fragment charge-transfer (CT) terms being the bottleneck of EFP2 ...

Feb 3, 2020 · The OEP technique is used to enhance computational efficiency in evaluating the exchange-repulsion EFP2 interaction energy by redefining the first-order ...

Ab initio effective one‐electron potential operators: Applications for charge‐transfer energy in effective fragment potentials · B. Błasiak, J. Bednarska, +2 ...

In Paper I, the effective one-electron potentials (OEP) method was introduced and demonstrated as an efficient approach to reduce the computational cost of ...

Ab initio effective one-electron potential operators: Applications for charge-transfer energy in effective fragment potentials. J Comput Chem. 2021;42: 398 ...

Develop and test custom Effective One-electron Potentials (EOPs) for fragment-based methods of Quantum Chemistry of extended molecular aggregates. Description.