From:	"Moshe Olshansky" <moshe_o "at@at" VNET.IBM.COM>
Date:	Tue, 14 Nov 95 15:52:09 IST
Subject:	Combining different basis sets

Dear CCL'ers!
We are working on computational aspects of the Hartree-Fock procedure.
For this purpose we would like to have some f-type basis functions
but not too many of them,  while all the basis sets we have either
do not have f functions at all or have too many of them (our trial
molecule contains H C N and O atoms).
Since we are not chemists I would like to ask the following
(possibly very trivial) question:  does it make any sense to combine
two different basis sets (for example,  take a smaller basis set for
H and C and a larger one - containing d and f functions - for N and O)?

Thank you very much and please forgive my ignorance
Moshe Olshansky
IBM Israel Science and Technology



Similar Messages
11/26/1995:  Combinning Different Basis Sets.
11/28/1995:  basis set mixing
12/10/1995:  basis stes
03/04/1991:  Basis sets intro. Part 3/3
10/30/1992:  ECPs and 2nd derivatives again
08/24/1993:  He-H2 surface; He basis functions
03/04/1991:  Basis sets intro. Part 1/3
02/08/1995:  Moderately large SCF example


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