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 (27 lines) | stat: -rw-r--r-- 332 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
27
 
psi: (
  label = "ROHF-CCSD/cc-pVDZ 2Sigma+ CN"
  jobtype = sp
  wfn = ccsd
  reference = rohf
  multi = 2
  dertype = none

  docc = (4 0 1 1)
  socc = (1 0 0 0)
  freeze_core = true

  maxiter = 100

  print = 2
  ao_basis = disk
  delete_tei = false

  basis = "cc-pVDZ"
  zmat = (
   C
   N 1 R
  )
  zvars = (
   R 1.175
  )
)