source: src/bin/mpqc/validate/input/ksh2o.in@ 42a775

Last change on this file since 42a775 was 5d30c1, checked in by Frederik Heber <heber@…>, 13 years ago

Initial commit based on 3.0.0alpha (here claimed as 2.4).

  • simply added all files.
  • Property mode set to 100644
File size: 175 bytes
Line 
1
2molecule:
3 O 0.172 0.000 0.000
4 H 0.745 0.000 0.754
5 H 0.745 0.000 -0.754
6
7optimize: yes
8checkpoint: no
9
10method: KS (xc = XALPHA)
11
12basis: 6-31G*
Note: See TracBrowser for help on using the repository browser.