My pleasure. It's a fix for 13.0 and 13.1. 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?)
Q: Why are the doubly-occupied orbitals labeled "Alpha"? Aren't
"alpha/beta" orbitals singly occupied?
Bob
On Mon, May 13, 2013 at 2:59 AM, Latévi Max LAWSON DAKU <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> 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> 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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>
>
> --
> 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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> leaders in the field. The early access version is available now.
> Download your free book today! http://p.sf.net/sfu/neotech_d2d_may
>
>
>
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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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