Thanks a lot, Bob !
This is working nicely :-)
Best,
Max
On 13. 05. 13 00:13, Robert Hanson wrote:
OK, the Molden reader should work up to orbital type i. (Untested
past g.) Anything past f will be ignored. Assumptions here:
type spherical/cartesian: G 9/15, H 11/21, I 13/28 (all ignored)
http://chemapps.stolaf.edu/jmol/jmol-13.1.16_2013.05.12a.zip
Bob
On Sun, May 12, 2013 at 12:41 PM, Latévi Max LAWSON DAKU
<[email protected] <mailto:[email protected]>> wrote:
Dear Bob,
I have been able to generate an input file, in molden format, which
can be viewed with molden/gmolden-5.0 (geometry and MOs). Trying
to open it with Jmol-13.0.14 fails with the following error message
script ERROR: Error reading file at line 442:
g 2 1.00
8
for file /tmp/molden.inp
type Molden
----
load >> "molden.inp" <<
which may correspond to the fact that "g" functions are not
supported.
Do you have time to look at this ? If so, the file, compressed,
(molden.inp.gz)
can be downloaded at the following address
This file (molden.inp.gz) can be found at the a
http://dl.free.fr/muBvAUeyr
All the best,
Max
On 03. 05. 13 14:47, Robert Hanson wrote:
On Thu, May 2, 2013 at 2:40 PM, Latévi Max LAWSON DAKU
<[email protected] <mailto:[email protected]>> 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 <tel: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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--
Robert M. Hanson
Larson-Anderson Professor of Chemistry
Chair, Chemistry Department
St. Olaf College
Northfield, MN
http://www.stolaf.edu/people/hansonr
If nature does not answer first what we want,
it is better to take what answer we get.
-- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900
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