GaussianLogResult

class GaussianLogResult(log)

ベースクラス: object

Result for Gaussian™ 16 log driver.

This result allows access to selected data from the log file that is not available via the use Gaussian 16 interfacing code when using the MatrixElement file. Since this parses the text output it is subject to the format of the log file.

パラメータ:

log (Union[str, list[str]]) – The log contents conforming to Gaussian™ 16 format either as a single string containing new line characters, or as a list of strings. If the single string has no new line characters it is treated a file name and the file contents will be read (a valid log file would be multiple lines).

例外:

ValueError – Invalid Input

Attributes

a_to_h_numbering

A to H numbering mapping.

戻り値:

Dictionary mapping string A numbering such as 『1』, 『3a』 etc from forces modes to H integer numbering

cubic_force_constants

Cubic force constants. (3 indices, 3 values)

戻り値:

A list of tuples each with 3 index values and 3 constant values. An empty list is returned if no such data is present in the log.

log

The complete Gaussian log in the form of a list of strings.

quadratic_force_constants

Quadratic force constants. (2 indices, 3 values)

戻り値:

A list of tuples each with 2 index values and 3 constant values. An empty list is returned if no such data is present in the log.

quartic_force_constants

Quartic force constants. (4 indices, 3 values)

戻り値:

A list of tuples each with 4 index values and 3 constant values. An empty list is returned if no such data is present in the log.

Methods

get_watson_hamiltonian(*, normalize=True)

Extracts a Watson Hamiltonian from the Gaussian log.

パラメータ:

normalize (bool) – whether or not to normalize the force constants.

戻り値:

The constructed WatsonHamiltonian.

戻り値の型:

WatsonHamiltonian