Keyword category:

Population Analysis

MULLIK

MULLIK — Perform a pseudo-Mulliken population analysis.

Usage

MULLIK

Description

A full Mulliken-type Population analysis is done on the final RHF wavefunction. This involves the following steps:

  1. the number of microstates at each stage of the selection procedure

  2. The eigenvector matrix is divided by the square root of the overlap matrix, S.

  3. The Coulson type density matrix, P, is formed from the modified eigenvector matrix.

  4. The overlap population is formed from Pij * Sij.

  5. Half the off-diagonal terms are summed into the diagonal terms.

Abbreviation:

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Requires:

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Required by:

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Default value:

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