# Prediction of many-electron wavefunctions using atomic potentials: extended basis sets and molecular dissociation.

@article{Whitten2019PredictionOM, title={Prediction of many-electron wavefunctions using atomic potentials: extended basis sets and molecular dissociation.}, author={Jerry L Whitten}, journal={Physical chemistry chemical physics : PCCP}, year={2019} }

A one-electron Schrödinger equation based on special one-electron potentials for atoms is shown to exist that produces orbitals for an arbitrary molecule that are sufficiently accurate to be used without modification to construct single- and multi-determinant wavefunctions. The exact Hamiltonian is used to calculate the energy variationally and to generate configuration interaction expansions. Earlier work on equilibrium geometries is extended to larger basis sets and molecular dissociation…

## 2 Citations

### Efficient implementation of the superposition of atomic potentials initial guess for electronic structure calculations in Gaussian basis sets.

- PhysicsThe Journal of chemical physics
- 2020

The differences between effective potentials from fully numerical density functional and optimized effective potential calculations for fixed configurations are studied and it is found that the differences are small, overall.

### Atomic effective potentials for starting molecular electronic structure calculations

- Chemistry, PhysicsTheoretical Chemistry Accounts
- 2020

Atomic effective one-electron potentials in a compact analytic form in terms of a few Gaussian charge distributions are developed, for hydrogen through nobelium, for starting molecular electronic…

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