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visualisation molecular orbitals calculated by pm3

romm
romaleval@gmail.com


Hello, developers and users of Firefly.

We have some problems with analyze information about Molecular orbitals from output file after calculation in Firefly program using semi-empirical basis AM1 and PM3 (used also by Mopac program).
Chemcraft gave us error message "Could not read MO energies from the file", however data block "EIGENVECTORS" have been presented in output file, as well as used basis set 5-31G.
On the other hand for ab initio calculation of simple example task with basis 5-31G information of MO extraction was occurred correctly with help of Chemcraft program.

We need that for calculate a big system (around 800 atoms) so we can not even use basis 3-21G.

Also we try Gabedit, wxMacMolPlt to visualise MO, calculated by use PM3 basis in Firefly; but all of them can not be solve that problem.

Is it possible to solve this problem?
What programs we need to use to analyse information about MO and their visualisation?
We would be grateful for any information on the matter.


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