Force Field generator


Unpack the archive.

Install "ORCA-4.2.1" in a parallel folder under the name "ORCA".

Write the path in the "job_control.txt" file.

Ready to use.

Possible problems

The program was compiled by the Microsoft Visual C++ 2008 compiler, so the installation of the Microsoft redistribution package may be required.

For ORCA the installation of the Microsoft MPI msmpisetup.exe may be required.

The most frequent problems are not the convergence of the quantum-chemical calculation or the insufficient accuracy of the obtained wave function. In both cases, the DDEC6 procedure cannot do its job of determining atomic volumes. The first thing you can try is to use a more compact basis set or/and other conformation of the molecule.


Force Field   ⚬   System requirements   ⚬  Installation   ⚬  Usage   ⚬  Examples






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