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Re: Fock matrix in the basis of molecular orbitals

Alex Granovsky
gran@classic.chem.msu.su


Hi,

sure it is possible. To compute closed-shell like Fock matrix for any MOs,
just read in MOs, set the charge of the system accordingly, set MAXIT to 1,
and run SCF job. You need to set exetyp=rhfcl for HF or DFT Fock
matrix to be printed (in the AO basis). However, Firefly normally
orthogonalizes input MOs. To avoid this, you need to add $guess
asis=.t. $end to your input.

If you just need to transform converged Fock matrix to particular MOs
basis, you can do this manually or with the help of very simple
program. It is trivial task to convert the total Fock operator
back to MO basis, you even do not need to know AO overlap matrix
(which can also be printed out using e.g. check run with exetyp=INT1).

FMO= C+FAOC

Regards,
Alex Granovsky


On Fri Nov 19 '10 4:19pm, Dmitry wrote
--------------------------------------
>Is it possible to calculate the Fock matrix in the basis of arbitrary set of molecular orbitals, given in $vec group? Assuming that first N orbitals are occupied.

[ This message was edited on Sat Nov 20 '10 at 7:21pm by the author ]


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