File: h2o_mp4.com

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 (8 lines) | stat: -rw-r--r-- 323 bytes parent folder | download 
1
2
3
4
5
6
7
8
 
***,h2o                   !A title
r=1.85,theta=104          !set geometry parameters
symmetry,nosym
geometry={O;              !z-matrix geometry input
          H1,O,r;
          H2,O,r,H1,theta}      
hf                        !closed-shell scf
MP4                       !fourth-order Moeller-Plesset perturbation theory