A Diabatization Program for Performing DQ and DQΦ Diabatization
Chad E. Hoyer, Kelsey A. Parker, Zoltan Varga, Laura Gagliardi, and Donald G. Truhlar
Department of Chemistry and Minnesota Supercomputing
Most recent version: 21
Date of most recent version: July 21, 2021
Date of most recent manual update: July 21, 2021
DQΦpac is a Fortran 90 diabatization program. It has the following capabilities:
Test input and output for DQΦpac can be found in the "testruns" directory.
One can diabatize at a single geometry using user-supplied potential energies and the dipole, quadrupole, electrostatic potential, and two-electron orbital angular momentum 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 two-electron orbital angular momentum (L2) also can be combined with the DQΦ to give DQΦL2. The combinations DL2, QL2, DQL2, etc. are considered as special cases of DQΦL2.
The DQΦ code has been tested successfully on the following platforms:
Itasca Linux Cluster
GCC Compiler 4.4.7
Publications of results obtained with the DQΦpac - version 21 software should cite the program and/or the article describing the program.
No guarantee is made that this software is bug-free or suitable for specific applications, and no liability is accepted for any limitations in the mathematical methods and algorithms used within. No consulting or maintenance services are guaranteed or implied.
The use of the DQΦpac - version 21 implies acceptance of the terms of the licenses. The software may be downloaded here.