blob: 4c46dd9c8cb06cb1b5d3bd110210c9fc595bcee1 (
plain) (
blame)
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
|
Visualizing the results of molecular orbital calculations
1) MO program: gaussian, gamess, mopac, etc.
2) display molecule in 3D: geo-opt, single-point, nomal mode (animation)
3) density: contour plot or 3D view for electron density and MO coefficient
Everything what you want about MO calculation can be seen.
WWW: http://www.caos.kun.nl/~schaft/molden/molden.html
You must set the environmental variable ether ORIGINALBINARY=yes or
MYBINARY=yes. The latter will be used for building up your own binary,
which is specially customized.
web site, shown above.
Acknowledgement: Porting to 4.0-CURRENT (__FreeBSD_version == 400005)
and later versions have been assisted greatly by Glenn Johnson
<gjohnson@nola.srrc.usda.gov>, thanks a lot !
--
rmiya
|
