Hi
is there any way to convert Gaussian output file (fchk) to molpro output?
Dear Tahereh Alavi. This task sounds unusual, after all many QM softwares are compiled by companies (Gaussian Inc), and converting their files into the competition format would be not a good idea for the company.
However, may I ask why or what do you want to achieve?
Best, Pablo
Openbabel can do quite a number of conversions:
https://openbabel.org/wiki/Main_Page
Please note that information losses may happen.
Pablo Mtz Thanks for your reply, I intend to use a software for some strong field ionization calculations, the software only reads the geometry files with a molpro output format and I only have experience (and access) to Gaussian
OK, here I share with you the respond generated by ChatGPT (and I agree with it), which extends the suggestion given by Jürgen Weippert:
**********
Can a Gaussian output file be converted into a MolPro output file?
ChatGPT:
Converting a Gaussian output file into a Molpro output file is not a straightforward process since the two software packages have different file formats and output structures. However, you may be able to extract some information from the Gaussian output file and use it as input for Molpro calculations.
Gaussian and Molpro are both electronic structure calculation software, but they have different approaches and features. Gaussian is known for its broad range of capabilities, while Molpro focuses on high-accuracy calculations and multi-reference methods.
To convert the results of a Gaussian calculation for use in Molpro, you would typically need to extract relevant information such as molecular geometry, basis set, and electronic structure data from the Gaussian output file. This information can then be used as input for a Molpro calculation. However, the specific steps and feasibility of the conversion would depend on the complexity of the calculations and the desired analysis.
It's worth noting that there are software tools available, such as Open Babel, that can assist in converting between different file formats used in computational chemistry. While they may not directly convert Gaussian output files to Molpro output files, they can help with extracting molecular structures and other relevant data that can be utilized in Molpro.
Overall, the conversion process may require manual adjustments and careful consideration of the specific calculations and data you wish to transfer between the two software packages.
********************
Best, Pablo
Pablo Mtz thanks, unfortunately that wont work because I don't have access to molpro to do the calculations,
Tahereh Alavi In that case, can you specify what you need the converted output for? If you don't actually want to run Molpro calculations, there might be an easier way, maybe somebody has a script for that.
Jürgen Weippert thanks for your reply, I actually need the output for some strong field photoionization calculations using RKmol+ scripts, the other option is having the files saved in molden format, but I have difficulty installing molden on my computer, I noticed the output files can be saved with MDL extension in Gaussview, I wonder if that is the same as the molden format?
- Badges
- Science topic