Basis set file


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Posted by Pawel Wielgus on April 28, 2006 at 18:13:55:

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


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