PC GAMESS/Firefly-related discussion club

arvey s. oliveros
yevra_16@yahoo.com

i had tried using orbitals generated from single point energy calculation at UHF/6-31G** as
the initial guess for an aromatic organosilicon compound for another single point energy calculation
at UB3LYP/6-31G** and UMP2/6-31G**. Unfortunately, as i follow the total energy and the energy change
as the iteration progresses, the total energy changes drastically (one of the iteration even gave positive
energy value!) and the change is about more than 100 hartrees. i am pretty sure that there is something
wrong in my input file. i tried to look at on the samples but i found nothing related to what i want to do.

i had no problem in running it in close shell calculation. But in openshell calculation, it is some
kind of complicated because i have to consider the alpha and beta spins which i dont know how to take
it into account in the input file...so...

can anyone give me a "template" input for calculating single point energy for SCFTYP=UHF at higher
calculation (as in MP2 and B3LYP) using GUESS=MOREAD from open shell hartree fock orbital? im pretty
sure that my error has something to do with the $CONTROL, $GUESS and $SCF....

thanks alot!

[ This message was edited on Thu Nov 6 '08 at 5:11pm by the author ]