Example bader: Difference between revisions

Revision as of 14:21, 16 October 2009

#p becke3lyp gen output=wfn

Title

0 1 h <math> h 1 0.7</math>

-h 0 6-31g ****

h2bader.wfn

@@ Line 1: / Line 1: @@
-  #p becke3lyp gen output=wfn
+  <nowiki>#p becke3lyp gen output=wfn
+</nowiki>
+<nowiki> Title</nowiki>
-  Title
+<nowiki> 0  1</nowiki>
+<nowiki> h </nowiki>
+<math> h 1 0.7</math>
-1
+<nowiki>-h 0</nowiki>
- h
+<nowiki>6-31g</nowiki>
- h 1 0.7
+<nowiki>****</nowiki>
--h 0
+<nowiki>h2bader.wfn</nowiki>
--31g
-****
-h2bader.wfn