GAMESS gives in it's output the eigenvectors and the correspond eigenvalues. From the eigenvalues how can the energy of molecular orbitals (in eV) can be computed?
Hi Luiz,
To compute molecular orbital energies from eigenvalues, you can follow the following steps:
Step 1. Set up the OrbsAA File In the directory where you will run GAMESS-UJ, put the input file that gives you a converged electronic GAMESS-UJ, structure.
In the same directory, make a file called OrbsAA. The presence of this file tells GAMESS to calculate U and J.
The first line in the OrbsAA file specifies the numbers of the first and last d-type basis functions on the atom for which you want to calculate U and J. These basis functions are used to get the orbital populations.
Step 2. Run the calculation Run GAMESS-UJ in the directory that contains the input and OrbsAA files.
Step 3. Find U and J in the output After the calculation is finished, open the output file and search for the section starting 'Found OrbsAA'.
Best Regards.
Abolade
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