File: input.dat

package info (click to toggle)
psicode 3.4.0-6
  • links: PTS, VCS
  • area: main
  • in suites: bookworm, bullseye, buster, stretch
  • size: 46,416 kB
  • ctags: 18,563
  • sloc: cpp: 291,425; ansic: 12,788; fortran: 10,489; perl: 3,206; sh: 2,702; makefile: 2,205; ruby: 2,178; yacc: 110; lex: 53
file content (26 lines) | stat: -rw-r--r-- 350 bytes parent folder | download | duplicates (5) 
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
 
psi: (
  exec = (
    "input"
    "cints"
    "cscf"
    "cints --deriv1"
    "cints --deriv1_ints"
  )

  label = "STO-3G H2"
  jobtype = sp
  wfn = scf
  reference = rhf
  dertype = first
  %basis = "STO-3G"
  basis = "DZP"
  %basis = "cc-pVQZ"
  zmat = (
    h
    h 1 1.00
  )
  %subgroup = cs
  %unique_axis = x
  print = 5
  print_mos = true
)