GaussianLogDriver

class GaussianLogDriver(jcf)

Bases: BaseDriver

Gaussian™ 16 log driver.

Qiskit Nature driver using the Gaussian™ 16 program that provides the log back, via GaussianLogResult, for access to the log and data recorded there.

See http://gaussian.com/gaussian16/

This driver does not use Gaussian 16 interfacing code, as certain data such as forces properties are not present in the MatrixElement file. The log is returned as a GaussianLogResult allowing it to be parsed for whatever data may be of interest. This result class also contains ready access to certain data within the log.

Parámetros:

jcf (Union[str, list[str]]) – A job control file conforming to Gaussian™ 16 format. This can be provided as a single string with “\n” line separators or as a list of strings.

Muestra:

QiskitNatureError – Invalid Input

Methods

run()

Runs the driver to produce a result given the supplied job control file.

Devuelve:

A log file result.

Muestra:

QiskitNatureError – Missing output log

Tipo del valor devuelto:

GaussianLogResult