PC GAMESS-related discussion club
Selection of basis set
Mahesh Bhatt
mbhatt54@yahoo.com
Dear all
I performed various calculations using different metals like Ca, Mg, Al, Ag and Au with organic molecules
attached to them. I have used N Gauss and a basis set MINI, because when I used 6-31G or 6-311G, the pcgamess gave the warning that illegal extended basis sets requested. As a result, the calculation was abnormally stopped. In such a case, which basis set in pcgamess can be used? Does B3LYP5 with MINI basis set give accurate calculation for organic molecule adsorbed on metal Ca, Mg, Al, Ag and Au 111 surfaces?
thanks a lot
Mahesh Bhatt
University of Tsukuba
Japan
![[ Previous ]](/ceilidh-icons/ceil_prv.gif)
![[ Next ]](/ceilidh-icons/ceil_nxt.gif)
![[ Index ]](/ceilidh-icons/ceil_ind.gif)
Wed Oct 15 '08
![[ Reply ]](/ceilidh-icons/ceil_rep.gif)
![[ Edit ]](/ceilidh-icons/ceil_edt.gif)
![[ Delete ]](/ceilidh-icons/ceil_del.gif)
This message read 1656 times