On 13. 05. 13 12:38, Robert Hanson wrote:
My pleasure. It's a fix for 13.0 and 13.1.
:-)
It so comfortable to use the MO command from the console ;-)
A couple of chemistry questions:
Q: Why in this Fe(NCH)6 complex are there only 19 occupied orbitals?
They look great, but aren't there far more valence electrons? Many of
them look like core orbitals. I count at least 60 valence electrons
just in HCN. So where are they? (Only 38 electrons accounted for?)
There are 107 electrons. The MOs are in fact displayed by blocks,
according to
their symmetry: Ag orbitals come first, then those of B3u, B2u, B1g,
B1u, B2g,
B3g and finally Au symmetry (grep Sym molden.inp). This in ok in that
the number
of MOs of a given symmetry can be read in the main Dalton2011 output.
Q: Why are the doubly-occupied orbitals labeled "Alpha"? Aren't
"alpha/beta" orbitals singly occupied?
These MOs are obtained from a restricted-open-shell (actually, ROHF)
calculation calculations,
and the spin-up and spin-down spinorbitals have the same spatial parts.
In this case, as you
noticed, the molden driver in Dalton2011 simply outputs the MOs only
once, with the right
occupation numbers and labeling them "Alpha". The "Spin= (Alpha|Beta)"
entry seems required
by molden when specifying MOs.
Please do not hesitate for any other question you may have.
Best,
Max
Bob
On Mon, May 13, 2013 at 2:59 AM, Latévi Max LAWSON DAKU
<max.law...@unige.ch <mailto:max.law...@unige.ch>> wrote:
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
<max.law...@unige.ch <mailto:max.law...@unige.ch>> 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
<max.law...@unige.ch <mailto: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 <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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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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