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As always A summary to my
questions: I have been trying without success to use the above
triple zeta double polarization basis set with
G03w I cannot find any direct reference to this basis set
in the manual. Can somebody point me in the right direction
please? The answers I
received: Have you looked at the basis set order
form? http://www.emsl.pnl.gov/forms/basisform.html Here there is TZ (Dunning) and TZVP.
However,
the latter says something about
DFT orbital. Dear Dr. Hovell, I assume that your questions refers to
the triple zeta TZ2P basis set which N.C. Handy and coworkers have been using
in their DFT developments. As far as I know, it is not implemented in
Gaussian. The triple zeta functions are those of
Dunning
but the polarization functions are more difficult to track. I
contacted Prof. Handy last year and got the following
answer: > >Thank you for your enquiry, for the
first row it is almost spelt out in JCP >(108) 2550. It is a Dunning triple
zeta and the two sets of d polarization >exponents are given (they are both
for d functions). For Li and H the >polarization functions are p
functions. >However the Hydrogen s basis set is
different, it is >1 S
3 > 1 52.56 0.025374 > 2
7.903
0.189684 > 3
1.792
0.852933 >2 S
1 > 1
0.502
1.0 >3 S
1 > 1
0.158
1.0 > >it is a scaled version of the
Dunning TZ for H. > >For the second row we used 631++G
for Na and Al with two sets of d >functions with
exponents >Na 0.35, 0.0875 >Al 0.65, 0.1625 >For Si,P,S and Cl we use the 9s6p contraction of the Huzinaga
12s9p with 3 >sets of d functions which
are >Si 1.86, 0.59,
0.20 >P 1.99, 0.63,
0.22 >S 2.12, 0.67,
0.23 >Cl 2.25, 0.71, 0.24 > >Throughout we use 6 cartesian d
functions. >We used these basis sets as they are
"standard" in CADPAC and in our >experience combine well with DFT.
I set up a version of TZ2P for H, C, N,
O from the EMSL basis set library and informations of the publication
mentioned (it actually starts a page 2545). Regards Wolfgang Roth Just A Note: Wolfgang was also very kind
enough to send the TZ2P Gaussian formatted basis set file used by Handy as an
attachment. I will be happy to pass this on to anybody who asks for
it. Thanks again for your
help Ian Hovell - Ph.D.
NUCLEO DE
MODELAGEM MOLECULAR-NMM Centro de Tecnologia Mineral - CETEM Ministerio da Ciência e da Tecnologia- MCT Avenida Ipê, No 900 - Cidade Universitaria Ilha do Fundão Rio de Janeiro RJ Brasil CEP 21941-590 tel 00 55 (xx) 3865 7344 ou 3865 - 7216 Fax 00 55 (xx) 22602837 ou 2290-4286 e-mail hovell(at)cetem.gov.br |