OfakeG：Converting ORCA output file to Gaussian-like format
Latest version：1.2 (Release date: 2024-Oct-6)
Developer
Dr. Tian Lu (sobereva[at]sina.com. Beijing Kein Research Center for Natural Sciences, China)
Citation
Tian Lu, OfakeG program, http://sobereva.com/soft/OfakeG (accessed month day, year)
Download
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.x, 5.0 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
2024-Oct-6, version 1.2: Compatible with frequency analysis task with "usesym" keyword
2024-Apr-11, version 1.1: Fixed a bug that IR intensity cannot be correctly loaded from freq task of ORCA 5
2022-Jan-8, version 1.0.9: Improving compatibility for freq task
2021-Sep-2, version 1.0.8: Better compatible with ORCA 5
2021-Jul-1, version 1.0.7: Compatible with ORCA 5
2019-Dec-24, version 1.0.6: Fully compatible with Recalc_Hess keyword
2019-Dec-6, version 1.0.5: Fixed a bug that would cause an infinite loop
2019-Oct-8, version 1.0.4: Better compatibility
2019-Sep-23, version 1.0.3: Output file of NumFreq task is supported
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
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).