DFT Chemical Pressure Package

A series of programs for carrying out the DFT Chemical Pressure analysis

*************************************************

This file is part of DFT Chemical Pressure Package.

DFT Chemical Pressure Package is free software: you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version.

DFT Chemical Pressure Package is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details.

You should have received a copy of the GNU General Public License along with DFT Chemical Pressure Package. If not, see http://www.gnu.org/licenses.

*************************************************

Download Version 4.0, an update to the DFT-CP program as described in the following article:

Hilleke, K. P.; Fredrickson D. C. Discerning Chemical Pressure amidst Weak Potentials: Vibrational Modes and Dumbbell/Atom Substitution in Intermetallic Aluminides. J. Phys. Chem. A. 2018, 122, 8412-8426.

Download Version 3.0, an update to the DFT-CP program as described in the following article:

Engelkemier, J.; Fredrickson, D. C. Chemical Pressure Schemes for the Prediction of Soft Phonon Modes: A Chemist's Guide to the Vibrations of Solid State Materials. Chem. Mater. 2016, 28, 3173-3183.

Download Version 2.0, an update to the DFT-CP program as described in the following article:

Berns, V. M.; Engelkemier, J.; Guo, Y.; Kilduff, B. J.; Fredrickson, D. C. Progress in Visualizing Atomic Size Effects with DFT-Chemical Pressure Analysis: From Isolated Atoms to Trends in AB5 Intermetallics. J. Chem. Theory Comput. 2014, 10, 3380-3392.
---

Download Version 1.0, the original DFT-CP program as described in the following articles:

Engelkemier, J.; Berns, V. M.; Fredrickson, D. C. First-principles elucidation of atomic size effects using DFT-chemical pressure analysis: Origins of Ca36Sn23's long-period superstructure. J. Chem. Theory Comput. 2013, 9, 3170-3180.

Fredrickson, D. C. DFT-Chemical Pressure Analysis: Visualizing the Role of Atomic Size in Shaping the Structures of Inorganic Materials. J. Am. Chem. Soc. 2012, 134, 5991-5999.
---