Basis set file

Subject:

if B is 1s22s22p1, what is Li?

Passfield:

Comments:
: Dear MOLCAS Users, : I wanted to make my life simplier and decided to prepare CC-pV5Z basis set file for Li. : I took a look into CC-PVQZ which is delivered with MOLCAS6.4. I found out that each block of p, d and up functions are ended with "0". But for "s" in the end of the block there is: : 0.00170400 0.27738500 0.00000000 0.00000000 1.00000000 : 2 : -2.47773 -0.19632 : I mean there is no "0", but in the N-1 line stays "2" separately. Why ? In the original basis set by Dunning there is nothing like this (see EMSL web page). : Finally I took a basis set from EMSL, prepared a CC-PV5Z file, and added "0" after each block of functions except "s" functions. And the code crashes when it meets my "p" shell ... : : ERROR IN GET_F: TRYING TO READ 7 VALUES : 11.25000000 : Error in input was not located : Please, check it manually! : So then I added "0" also after a set of s functions. Works. So why do you have this "2" for all Dunning's basis sets and no "0" in the end of "s" functions ? : Regards : Have a nice weekend : Pawel Wielgus