Firefly and PC GAMESS-related discussion club
Learn how to ask questions correctly
*** ERROR, ILLEGAL BASIS FUNCTION TYPE=B IGAUSS= 5
I am facing this issue of illegal basis function. The system consists of B,N,H and Ti atoms. I want to use Lanl2dz ECP on Ti atom, and 6-31G on other atoms. Please find attached the input and output files for your reference. I have made a "basis" folder with Ti-lanl2dz.bas,B-631g.bas,N-631g.bas and H-631g.bas files.
Any help is appreciated.
| ||This message contains the 5 kb attachment|
[ new.zip ]
Tue Oct 11 '16 4:20pm
This message read 237 times