On Thu, May 2, 2013 at 2:40 PM, Latévi Max LAWSON DAKU
<max.law...@unige.ch>wrote:
>
>
> On 02. 05. 13 19:34, Robert Hanson wrote:
>
> Max,
>
>
>
> Dear Bob,
>
> I thank you a lot for your kind reply.
>
>
> Well, there are a couple problems with the Malden reader -- requiring no
> blank line after [GTO] is an easy fix; g orbitals not implemented (easily
> fixed). Maybe a bigger issue (not solvable, probably).
>
> Q: Are you OK with ignoring the g orbitals?
>
>
> Yes. They should contribute little to the molecular orbitals, which
> I am interested in. Actually, if proceeding so, would it possible to
> ignore 'h' and 'i' functions as well ?
>
sure. What are the number of orbitals in h/i cartesian/spherical sets?
>
>
> There seems to be something I'm missing. There are only 492 listed MO
> coefficients, but there are 711 listed atomic orbitals.
>
> 711 = 166 s + 84 p(x3) + 34 d(x5) + 15 f(x7) + 2 g(x10)
>
> Those numbers should match. (NEED to match.)
>
> Q: So what is 492?
>
>
> This really is the number of basis functions: the basis set is made
> of 492 contracted Gaussian functions, consisting each in a linear
> combination of some of the 711 primitive Gaussian functions.
> I guess that the manner in which the MOs are listen takes the
> contractions into account.
>
I don't see it. Please explain this particular file set in detail. There
301 Gaussian sets listed, not 492.
301 = 166 s + 84 p + 34 d + 15 f + 2 g
For example:
s 22 1.00
4316265.0000000 1.0000000000
646342.4000000 0.0000000000
147089.7000000 0.0000000000
41661.5200000 0.0000000000
13590.7700000 0.0000000000
4905.7500000 0.0000000000
1912.7460000 0.0000000000
792.6043000 0.0000000000
344.8065000 0.0000000000
155.8999000 0.0000000000
72.2309100 0.0000000000
32.7250600 0.0000000000
15.6676200 0.0000000000
7.5034830 0.0000000000
4.6844000 0.0000000000
3.3122230 0.0000000000
1.5584710 0.0000000000
1.2204000 0.0000000000
0.6839140 0.0000000000
0.1467570 0.0000000000
0.0705830 0.0000000000
0.0314490 0.0000000000
Each set may have more than one directional component, thus we have total
number of independent coefficients:
711 = 166 s + 84 p(x3) + 34 d(x5) + 15 f(x7) + 2 g(x10)
How do you figure that there are only 492 MO coefficients?
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