Programs in Physics & Physical Chemistry
|[Licence| Download | New Version Template] afbh_v1_0.tar.gz(207 Kbytes)|
|Manuscript Title: Computational Thermochemistry: Automated Generation of Scale Factors for Vibrational Frequencies for All Density Functional and Basis Set Combinations|
|Authors: Haoyu S. Yu, Lucas J. Fiedler, I. M. Alecu, Donald G. Truhlar|
|Program title: FREQ|
|Catalogue identifier: AFBH_v1_0|
Distribution format: tar.gz
|Journal reference: Comput. Phys. Commun. 210(2016)132|
|Programming language: PYTHON.|
|Computer: Any computer with PYTHON complier.|
|Operating system: Linux, Unix.|
|Classification: 16.3, 23.|
External routines: Gaussian 03 or Gaussian 09 (see "Restrictions:").
Nature of problem:
Optimization of property-specific scale factors for vibrational calculations for a specific electronic model chemistry.
The method is based on minimizing the root-mean-squared deviation between a set of zero-point energies derived from harmonic vibrational frequencies (either provided by the user or computed on the fly) and their experimentally-determined counterparts.
In order to compute the electronic model chemistry's harmonic zero-point energies on the fly, the user must have access to the Gaussian 03 or Gaussian 09 program. If the electronic model chemistry's zero-point energies are read in, no other program is required.
After opening the FREQ.tar.gz file, the user will find a run.sh file which can be used to run all the programs to obtain the scaling factors for a user-chosen method.
Less than a second if the user provides the zero-point energies; if zero-point energies are to be computed, the running time depends on the electronic model chemistry used to compute them as well as the efficiency of the Gaussian 09 program, in our test we obtain the results within 10 minutes by using one node with eight processors for each Gaussian 09 input on Minnesota Supercomputing Institute's Mesabi supercomputer.
|Disclaimer | ScienceDirect | CPC Journal | CPC | QUB|