OfakeG:Converting ORCA output file to Gaussian-like format



Latest version:1.0.2 (Release date: 2019-Aug-13)

Developer

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

Download

OfakeG_1.0.2.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

ORCA is a very powerful code for quantum chemistry study, however, currently limited programs can be used for visualizating optimization and vibration analysis task of ORCA. GaussView is a nice visualization tool, however it only formally supports Gaussian. In order to make GaussView also able to visualize optimization trajectory, monitor geometry convergence status as well as examine vibrational modes for ORCA, the OfakeG is developed, which can convert output file of "opt", "freq" and "opt freq" tasks of ORCA to a file in Gaussian-like format, which can be smoothly loaded and parsed by GaussView.

Current OfakeG formally supports ORCA >=4.1.x and GaussView 6.0.16. For other versions, OfakeG may or may not work. When ORCA significantly updates, it is expected that OfakeG will also be correspondingly updated to compatible with it.

More detailed introduction about OfakeG can be found in http://sobereva.com/498 (in Chinese).

Usage

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

• Linux: Add executable permission to the OfakeG executable file, run it using ./OfakeG, then input path of ORCA output file, finally press ENTER button to start conversion. You can also run it like "./OfakeG test.out".

After conversion, a new file will be generated in current folder, the filename is identical to input file, but there is a _fake suffix. Then this fake output file can be directly loaded into GaussView, by which, you can check geometry optimization trajectory, or check geometry convergence status using "Results" - "Optimization", or check vibrational frequencies, IR intensity as well as play vibrational animation via "Results" - "Vibrations". The output information of thermodynamics data is also reorganized as Gaussian format.

Several example ORCA output files have been provided in the OfakeG package. If you are unable to successfully using OfakeG to convert your ORCA output file, please compare your file with the example files to try to address the problem. If you are really unable to find the reason, please send your file to my E-mail as attachment.

Note: If you are using Powershell, it should be noted that by default the file yielded in redirection manner is recorded in Unicode coding, in this case OfakeG cannot normally deal with it. You have to use such as Ultraedit to convert it to ASCII or ANSI coding, or use command like this to directly generate the file recorded in ASCII: D:\orca4\orca test.inp | out-file test.out -encoding ascii

Update History

2019-Aug-13, version 1.0.2: Fully supported ORCA 4.2

2019-Aug-3, version 1.0.1: Fixed a printing problem when energy value is very large

2019-Jul-17, version 1.0: Initial release

Citation

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

PS: There is no plan to support converting output file of electronic excitation task of ORCA, because I think it is meaningless due to the fact that Multiwfn already well supports plotting UV-Vis and ECD spectra (as well as IR and Raman) based on ORCA output file, see Section 3.13.2 of Multiwfn manual and tutorial "Simulating UV-Vis and ECD spectra using ORCA and Multiwfn" (http://sobereva.com/485).