PC GAMESS/Firefly-related discussion club



Learn how to ask questions correctly

Re^2: questions on TDDFT

Pedro Silva
pedros@ufp.pt

On Sat Oct 24 '09 3:16am, sanya wrote
-------------------------------------
>>1) can I use in a TDDFT input-file the orbitals generated in the PUNCH-file of previous calculation (with a command GUESS=MOREAD)?

>Yes, but it is not necessary. SCF calculation is not long. Moreover, you may re-use $TDVEC from the previous calculation if you really need. But if the functional in your previous calculation is not the same as in the current one, it is senseless.


A further note: in case you read a $TDVEC group, you MUST set NSTATE to the same number used to generate the $TDVEC group, or an error message arises.

[ Previous ] [ Next ] [ Index ]           Sat Oct 24 '09 7:46pm
[ Reply ] [ Edit ] [ Delete ]           This message read 989 times