Firefly and PC GAMESS-related discussion club

Learn how to ask questions correctly

Re^5: How to run FF using external basis.lib with ECP basis?

Masoud Nahali

Dear Pedro

This is a part of the link ( that I have mentioned before :

"Unfortunately ECP information can’t be incorporated in this way, and either has to be pasted in manually or by using the preprocessing feature. Running prep_extfil_example.inp and renaming the file called 'input' simply produces the file extfil_example.inp, now containing the full ECP group."

therefore I think that the method-1 in the link above is only available for the purpose at present.

Masoud Nahali
PhD Student of Physical Chemistry
Sharif University of Technology

On Thu Oct 28 '10 5:31pm, Vyacheslav wrote
>Dear Pedro,
>sorry, I don't understand you: you use part of basis set in external file and another part (ECP) in input?
>Or you mean something else?

>On Thu Oct 28 '10 1:14pm, Pedro Silva wrote
>>You can use ECP with external basis sets: include the ECP group on your usual input file. �basis.lib should only have the basis set definitions.
>>I do this all the time...

>>Pedro S.

[ Previous ] [ Next ] [ Index ]           Thu Oct 28 '10 5:49pm
[ Reply ] [ Edit ] [ Delete ]           This message read 767 times