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DQΦpac 2.0

A Diabatization Program for Performing DQ and DQΦ Diabatization

Chad E. Hoyer, Laura Gagliardi, and Donald G. Truhlar

Department of Chemistry and Minnesota Supercomputing Institute
University of Minnesota, Minneapolis, Minnesota 55455

DQΦpac status

Most recent version: 2.0
Date of most recent version: July 23, 2017
Date of most recent manual update: July 23, 2017

Abstract

DQΦpac is a Fortran 90 diabatization program. It has the following capabilities:

  • DQΦpac can be used for Boys localized, DQ, DΦ, and DQΦ diabatization.
  • The user must supply adiabatic potential energies and properties from calculations carried out with the Molpro or Q-Chem electronic structure package (which must be obtained separately). The code returns the adiabatic-to-diabatic transformation matrix and diabatic potential energy matrix as output.
  • Given a set of quadrupole moment integrals at an origin, the program can compute quadrupole integrals at any other origin.

Test input and output for DQΦpac can be found in the "Tests" directory.

DQΦpac features

One can diabatize at a single geometry using user-supplied potential energies and the dipole, quadrupole, and electrostatic potential molecular integrals (the N-electron integrals, not the 1-electron integrals). If one only uses the dipole, the method is known as Boys localized diabatization. If the dipole and quadrupole are used, the method is known as dipole-quadrupole diabatization (DQ). If the dipole, quadrupole, and electrostatic potential are used, the method is called dipole-quadrupole-electrostatic-potential diabatization (DQΦ). If the dipole and electrostatic potential are used, the method is referred to as dipole-electrostatic-potential diabatization (DΦ), but it is considered specific case of DQΦ diabatization. Only using the quadrupole (Q) or electrostatic potential (Φ) are also considered specific cases of DQΦ diabatization.

  • Diabatization methods
    1. Boys localized diabatization [ J. Chem. Phys, 129, 244101 (2008)].
    2. dipole-quadrupole diabatization (DQ) [ J. Chem. Phys, 141, 114104 (2014)].
    3. dipole-quadrupole-electrostatic-potential diabatization (DQΦ) [J. Chem. Phys, 144, 194101 (2016)].

DQΦpac platform compatibility

The DQΦ code has been tested successfully on the following platforms:

Computer

OS

Compiler

Itasca Linux Cluster

CentOS Linux

GCC Compiler 4.4.7

 

Users' Manual

To obtain DQΦpac

DQΦpac is distributed free of charge. If you wish to obtain the program please fill out the online license form at the link below.

Links to other pages of interest

Don Truhlar's Home Page
Computational Chemistry at the University of Minnesota
Minnesota Supercomputing Institute
Department of Chemistry at the University of Minnesota


This document last modified
Updated by:  Software Manager