A Diabatization Program for Performing DQ and DQΦ Diabatization
Chad E. Hoyer, Laura Gagliardi, and Donald G. Truhlar
Department of Chemistry and Minnesota Supercomputing
Most recent version: 2.0
Date of most recent version: July 23, 2017
Date of most recent manual update: July 23, 2017
DQΦpac is a Fortran 90 diabatization program. It has the following capabilities:
Test input and output for DQΦpac can be found in the "Tests" directory.
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.
The DQΦ code has been tested successfully on the following platforms:
Itasca Linux Cluster
GCC Compiler 4.4.7
DQΦpac is distributed free of charge. If you wish to obtain the program please fill out the online license form at the link below.