MFakeG: Generate fake Gaussian output file based on Molden file containing vibrational information



Latest version:1.0 (Release date: 2023-Jan-22)

Developer

Dr. Tian Lu (sobereva[at]sina.com. Beijing Kein Research Center for Natural Sciences, China)

Citation

Tian Lu, MfakeG program, http://sobereva.com/soft/MfakeG (accessed month day, year)

Download

MfakeG_1.0.zip

The file with .exe extension is executable file for Windows platform, the one without extension is executable file for Linux system. There is no MacOS version.

Introduction

CP2K is a very powerful code for first-principle study, however, currently limited programs can be used for visualizating result of vibration analysis task of CP2K. GaussView is a nice visualization tool, however it only formally supports Gaussian. In order to make GaussView also able to visually examine vibrational modes generated by CP2K, the MfakeG is developed, which can convert the .mol (Molden) file generated by vibrational analysis tasks of CP2K to a file in a Gaussian-like format, which can then be smoothly loaded and parsed by GaussView.

More detailed introduction about MfakeG can be found in http://sobereva.com/656 (in Chinese).

Usage

In order to make CP2K generate .mol file, you must add the following content to &VIBRATIONAL_ANALYSIS:

&PRINT
&MOLDEN_VIB
&END MOLDEN_VIB
&END PRINT

• Using in Windows: Double click the MfakeG.exe icon, drag the icon of .mol file into the window, then press ENTER button to start conversion. An even easier way of running it is directly dragging icon of .mol file onto the icon of MfakeG.exe.

• Using in Linux: Add executable permission to the MfakeG executable file, then run it using ./MfakeG, and input path of .mol file, finally press ENTER button to start conversion. You can also run it via command line like "./MfakeG test.mol".

After conversion, a new file is generated in the same folder as input file, the filename is identical to the input file, but with _fake suffix and .out extension. Then this file can be directly loaded into GaussView, you can check vibrational frequencies, IR intensities as well as play vibrational animation via "Results" - "Vibrations".

An example CP2K input file of vibrational analysis task and resulting .mol file as well as converted "fake" Gaussian output file have been provided in the "example" folder of MfakeG package.

If your system is periodic, you should manually add a [Cell] field to .mol file to record cell vectors (see freq-VIBRATIONS-1.mol in "example" folder), then the "fake" Gaussian output file generated by MfakeG will also carry cell vectors, and consequently in GaussView the cell frame can be properly shown.

Update History

2023-Jan-22, version 1.0: Initial release