From: Robert H. <ha...@st...> - 2013-05-03 12:47:20
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On Thu, May 2, 2013 at 2:40 PM, Latévi Max LAWSON DAKU <max...@un...>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? |