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*** ERROR, ILLEGAL BASIS FUNCTION TYPE=B IGAUSS= 5

Siddheshwar Chopra
sidhusai@gmail.com


Dear All,
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.

Regards,

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