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Re: HOMO and LUMO

Solntsev Pasha
solntsev@univ.kiev.ua

On Sun Feb 15 '09 10:46am, mashhadi wrote
-----------------------------------------
>hello dear reader
>I need to calculate HOMO and LUMO with pcgamess but I can't find them on output file. plz help me to calculate them.

1) See fig1 (attached zip file) and find total number of electrons for your system

2) See fig2. Go to last MO and find HOMO/LUMO. But you should remember that for RHF HOMO will be N(electrons)/2'th (2 electrons per one MO) but for ROHF or UHF HOMO situation can be different.

3) Read any book about quantum mechanic its should very useful for you.

This message contains the 196 kb attachment
[ homo_lumo.zip ]

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