Firefly and PC GAMESS-related discussion club
Learn how to ask questions correctly
Program to Generate $DATA for me, external basis sets
Due to various infrastructure-related issues, I would preferably like to be able to be able to take a set of coordinates of carbon and hydrogen atoms, and create a basis set for a Firefly calculation to include directly in the $DATA. I'm looking for a program or way to take coordinates of an atom made in a molecule maker like Avogadro or Gabedit and then feed them into a program or make one myself that generates the basis set for those coordinates, based on cc-pvdz. Since I'm a broke college student, free would be great. I've attached an example of what I mean.
| ||This message contains the 24 kb attachment|
[ Input4-Benzene-BlockB3LYP.txt ] Text input file for Firefly
Fri Jan 30 '15 2:42am
This message read 701 times