Downloads (1-9 of 9)

1. A Python Script for Siesta Structure/Coordinate Block Generation

   Downloads | 06 Jan 2020 | Contributor(s):: Kamalpreet Singh

   Siesta Structure/Coordinate Block Generation This script will read a .xyz file and prepare a coordinate file for Siesta. The coordinate block can be copied directly to the clipboard or saved as a text file.

2. A Python Script For Energy Diagram Generation (CP2K NEB)

   Downloads | 16 Dec 2019 | Contributor(s):: Kamalpreet Singh, Oleksandr Voznyy

   This python script utilizes the .ener file generated by an NEB calculation performed in CP2K (quantum chemistry and solid-state physics software package) to generate the corresponding energy diagram alongside the appropriate raw data.

3. Pitzer Inertias Octave Version

   Downloads | 10 Mar 2015 | Contributor(s):: Benjamin Cornejo, Bryan M. Wong

   This is a complete set of Octave codes for calculating effective Pitzer inertias for large amplitude torsions. Specific examples included in the zip file were taken from the publication by Bryan M. Wong, Ryan L. Thom, and Robert W. Field in The Journal of Physical Chemistry A 110, 7406 -...

4. Eckart Inertias

   Downloads | 29 May 2014 | Contributor(s):: Bryan M. Wong

   Eckart Inertias: calculates effective Eckart inertias for large-amplitude torsions. The Eckart inertias are obtained by solving a system of transcendental equations using the Powell dogleg method. Since this system is highly nonlinear, analytical Jacobians have been implemented in the dogleg...

5. Pitzer Inertias

   Downloads | 29 May 2014 | Contributor(s):: Bryan M. Wong

   Pitzer Inertias: calculates effective Pitzer inertias for large-amplitude torsions

6. Franck-Condon Overlap Integrals

   Downloads | 29 May 2014 | Contributor(s):: Bryan M. Wong

   Franck-Condon Overlap Integrals: calculates the vibrational overlap integral between two nuclear wavefunctions using the formalism developed by Sharp and Rosenstock [J. Chem. Phys., 41, 3453 (1964)].

7. A Python code for material composition lines - composition line utility

   Downloads | 11 Sep 2013 | Contributor(s):: Amritanshu Palaria

   In material science and chemical thermodynamics, phase diagrams play an important role. In composition-phase diagrams, compositions of the various components constitute, depending on how the composition may change, one or more axes of the diagram. In the sub-space formed by only the composition...

8. Facio

   0.0 out of 5 stars 

   Downloads | 25 May 2008 | Contributor(s):: Masahiko Suenaga

   Facio is a 3D-graphics program for molecular modeling and visualization of quantum chemical calculations(GAMESS and Gaussian). It is a GUI for FMO (Fragment MO) calculation. Selected features include: (1) From a PDB file, create GAMESS/FMO input with 4 mouse clicks. (2) Manual fragmentation for...

9. Molecular Workbench: An Interface to the Molecular World

   5.0 out of 5 stars 

   Downloads | 25 Jun 2006 | Contributor(s):: Charles Xie

   The Molecular Workbench software is a free, open-source modeling and authoring program specifically designed for use in science education. Powered by a set of real-time molecular simulation engines that compute and visualize the motion of particles interacting through force fields, in both 2D and...