# Distributed Gaussian basis sets: A stochastic variational approach for diatomic molecules

## Abstract

Distributed basis sets of s-type Gaussian function for diatomic molecules are developed in which the disposition of the off-nucleus expansion centers are determined by a stochastic variational technique. The utility of this approach is investigated by means of prototype matrix Hartree-Fock calculations for the ground state of the nitrogen molecule.

- Authors:

- Rutherford Appleton Lab., Chilton (United Kingdom)

- Publication Date:

- OSTI Identifier:
- 687548

- Resource Type:
- Journal Article

- Journal Name:
- International Journal of Quantum Chemistry

- Additional Journal Information:
- Journal Volume: 74; Journal Issue: 5; Other Information: PBD: 15 Sep 1999

- Country of Publication:
- United States

- Language:
- English

- Subject:
- 66 PHYSICS; MOLECULES; GAUSS FUNCTION; STOCHASTIC PROCESSES; VARIATIONAL METHODS; GROUND STATES; NITROGEN; HARTREE-FOCK METHOD

### Citation Formats

```
Wilson, S.
```*Distributed Gaussian basis sets: A stochastic variational approach for diatomic molecules*. United States: N. p., 1999.
Web. doi:10.1002/(SICI)1097-461X(1999)74:5<547::AID-QUA10>3.3.CO;2-Y.

```
Wilson, S.
```*Distributed Gaussian basis sets: A stochastic variational approach for diatomic molecules*. United States. doi:10.1002/(SICI)1097-461X(1999)74:5<547::AID-QUA10>3.3.CO;2-Y.

```
Wilson, S. Wed .
"Distributed Gaussian basis sets: A stochastic variational approach for diatomic molecules". United States. doi:10.1002/(SICI)1097-461X(1999)74:5<547::AID-QUA10>3.3.CO;2-Y.
```

```
@article{osti_687548,
```

title = {Distributed Gaussian basis sets: A stochastic variational approach for diatomic molecules},

author = {Wilson, S.},

abstractNote = {Distributed basis sets of s-type Gaussian function for diatomic molecules are developed in which the disposition of the off-nucleus expansion centers are determined by a stochastic variational technique. The utility of this approach is investigated by means of prototype matrix Hartree-Fock calculations for the ground state of the nitrogen molecule.},

doi = {10.1002/(SICI)1097-461X(1999)74:5<547::AID-QUA10>3.3.CO;2-Y},

journal = {International Journal of Quantum Chemistry},

number = 5,

volume = 74,

place = {United States},

year = {1999},

month = {9}

}

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