<< MoCalc2012 + MOPAC: PES setup >>

[hatuey]

Hello,

First, congratulations! I started playing with MoCalc2012 and I am very impress.

I am trying to use it to setup Potential Energy Surface calculations with MOPAC. I am having some issues.
1-) The windows to setting the MOPAC calculations only shows three methods (MNDO, AM1 and PM3) whereas in the manual appears more modern methos like PM7 (I am changing manually).
2-) When modifying the Z-matrix in order to setup the coordinate scan (in our case, we are concerned with a dihedral scan), the resulting input file only have the text "F6" at the final of the input, so, running MOPAC with an error.

Regards,

Hatuey

[Michael Kausch]

Hello Hatuey,

Top 1:

MOPAC's executable name consists of the phrase MOPAC and a version indicator e.g. 7.1 or 2016 giving MOPAC7.1 or MOPAC2016.
MoCalc2012 reads this name and determines the version from it. Depending on the version detected it displays the different methods available.
Therefore, please check if the name of your MOPAC executable reflects the correct version.

Top2:

Can you send me a copy of the structure file used to create the input file and the MOPAC input file itself to verify this bug.

Best wishes
Michael

[hatuey]

Hello Michael,

Thank you very much for your answer.

The executable MOPAC name is MOPAC2016. Now is showing the correct methods. I think that I have to close/open the program..., so, point 1: solved!

The file is attached here. Using Mocal2012, I reorder the atoms connections in order to scan for the specific dihedral, but have to put scan data manually.

Regards,

Hatuey

[hatuey]

Hi Michael,

Here are the XYZ, MOL2 and SDF files (whcih I think are ok).

Regards,

Hatuey

[Michael Kausch]

Hi Hatuey,

Entering MRichard.xyz into MoCalc2012 it can be converted to MRichard.zmt, which seems ok. Which dihedral angle would you like to scan?
Best regards
Michael