Category:Theory - Computational

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Pages in category "Theory - Computational"

The following 11 pages are in this category, out of 11 total.

A

Analytic evaluation of Coulomb integrals for one, two and three-electron distance operators

D

Dynamical Electron Correlation Within Hartree-Fock Limitation

E

F

Full Optical Rotation Tensor at CCSD Level in the Modified Velocity Gauge

G

Generalization of Brillouin theorem for the non-relativistic electronic Schrödinger equation in relation to coupling strength parameter, and its consequences in single determinant basis sets for configuration interactions

M

Minimalist approach to protein identification

O

Optimizing distributions over molecular space. An Objective-Reinforced Generative Adversarial Network for Inverse-design Chemistry (ORGANIC)

Q

Quasi-linear dependence of Coulomb forces on coupling strength parameter in the non-relativistic electronic Schrödinger equation and its consequences in Hund’s rule, Mølle -Plesset perturbation- , virial - , Hohenberg-Kohn - and Koopmans theorem

T

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