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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