From NWChem
Viewed 1865 times, With a total of 1 Posts
|
|
|
Clicked A Few Times
Threads 5
Posts 10
|
|
| 7:22:05 PM PST - Sun, Dec 24th 2017 |
|
The MO coefficients in molden file are strange when symmetry being used. Here is an example.
Input:
START test
geometry noautosym
H 0. 0. 0.
F 0. 0. 0.9
end
BASIS
* library sto-3g
END
property
moldenfile
molden_norm none
end
task scf property
The first two MOs are
Sym= a
Ene= -0.25898543844685E+02
Spin= Alpha
Occup= 2.0000000000
1 -0.005993889698
2 0.994676106956
3 0.022824839578
4 0.000000000000
5 -0.000000000000
6 -0.003095809943
Sym= a
Ene= -0.14767774631301E+01
Spin= Alpha
Occup= 2.0000000000
1 0.161947318061
2 -0.248503645921
3 0.931329944253
4 -0.000000000000
5 0.000000000000
6 -0.095431004489
Without the keyword noautosym, the first two MOs become to
Sym= a1
Ene= -0.25898543844696E+02
Spin= Alpha
Occup= 2.0000000000
1 -0.030974786933
2 5.140214791101
3 0.117952544737
4 -0.000000000000
5 0.000000000000
6 -0.015998301304
Sym= a1
Ene= -0.14767774631389E+01
Spin= Alpha
Occup= 2.0000000000
1 0.094485712235
2 -2.413986185317
3 0.411453221166
4 0.000000000000
5 -0.000000000000
6 -0.040417603365
|
|
|
-
Edoapra Forum:Admin, Forum:Mod, bureaucrat, sysop
|
|
|
Forum Vet
Threads 12
Posts 1676
|
|
| 10:14:14 AM PST - Mon, Dec 25th 2017 |
|
Please use the github issue feature
|
Please use the github issue feature.
There us an issue already open on this topic.
You can add your feedback at
https://github.com/nwchemgit/nwchem/issues/7
|
|
|
AWC's:
2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC
