Jmol 11.7.32 includes some new file reading options. Most notably, the
GAMESS reader now reads Natural Bond Orbitals if the
$NBO AONBO=P $END
is used. Note that all MOs are read -- standard and natural. To read only
the natural orbitals, use FILTER "NBO" with the LOAD command; to read only
the standard MOs, use FILTER "!NBO" for these files.
Note that this gives a way of visualizing lone pairs that up until now we
haven't had.
If someone can give examples from other computation programs (Gaussian,
QChem, for example) we could implement NBOs in those programs as well. What
we need is data of the form:
NBOs in the AO
basis:
AO 1 2 3 4 5 6 7
8
---------- ------- ------- ------- ------- ------- ------- -------
-------
1. C 1 (s) 0.0364 0.0407 -0.0424 0.0428 0.0056 -0.0009 0.0052
0.0018
2. C 1 (s) -0.1978 -0.1875 0.1959 -0.1992 -0.0159 0.0054 -0.0130
0.0084
etc....
A variety of file reader bugs were also fixed.
Bob
=======================================
#version=11.7.32
11.7.32 new file reader features
---------------------------------------------
new feature: V3000 files read MASS=n option on atom line
new feature: CML "isotope" and CML "partial12" bond order.
new feature: GAMESS reader reads NBOs using
load "xxx.gamess" filter "NBO" # to only load NBOs; by default ALL MOs
are loaded.
new feature: QChem reader reads occupancy, frequencies and MOs
11.6.21/11.7.32 file reader bug fixes
----------------------------------------------------
When reading ZIP files, one or more files from within ZIP files, Jmol was
not properly respecting the bonds indicated in MOL files.
When reading ZIP files, Jmol 11.7 was not implementing the load MANIFEST
option correctly, and it was only loading the first of the files in the ZIP
file rather than all files by default.
The V3000 reader was not reading files with "CHG=n" on the atom line.
In Jmol 11.7, Spartan SMOL file reader was failing in certain situations
--
Robert M. Hanson
Professor of Chemistry
St. Olaf College
1520 St. Olaf Ave.
Northfield, MN 55057
http://www.stolaf.edu/people/hansonr
phone: 507-786-3107
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
------------------------------------------------------------------------------
This SF.net email is sponsored by:
High Quality Requirements in a Collaborative Environment.
Download a free trial of Rational Requirements Composer Now!
http://p.sf.net/sfu/www-ibm-com
_______________________________________________
Jmol-users mailing list
[email protected]
https://lists.sourceforge.net/lists/listinfo/jmol-users
