File: water_mp2.nw

package info (click to toggle)
cclib-data 1.6.2-2
  • links: PTS, VCS
  • area: non-free
  • in suites: bookworm, bullseye, sid
  • size: 87,912 kB
  • sloc: python: 16,440; sh: 131; makefile: 79; cpp: 31
file content (15 lines) | stat: -rw-r--r-- 179 bytes parent folder | download | duplicates (2)
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
  start water
  title "water"

  geometry units angstroms
   zmatrix 
     O
     H1 O 0.99
     H2 O 0.99 H1 106.0
   end
  end
  basis
    *    library sto-3g
  end
  task mp2