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Re^2: Fock matrix in the basis of molecular orbitals

Dmitry
dmitry.ryndyk@physik.uni-regensburg.de


Thanks,

but I found the other way.
If run scftyp=gvb job, the Fock matrix is printed in MO basis.

Best,
Dmitry Ryndyk

On Sat Nov 20 '10 2:35pm, Alex Granovsky wrote
----------------------------------------------
>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.


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