1echo
2start h2o
3
4memory global 40 mb stack 23 mb heap 5 mb
5
6permanent_dir ./perm
7scratch_dir ./data
8geometry units au
9 O 0       0        0
10 H 0       1.430   -1.107
11 H 0      -1.430   -1.107
12end
13
14
15basis
16  O library 6-31g*
17  H library 6-31g*
18end
19
20scf
21 rohf
22 singlet
23end
24
25rism
26 closure kh
27 tol 0.1e-6
28 temp 298
29 vdw rule arithmetic parameters vdw.par
30 solute configuration solute2.data
31 solvent model solvent3.data rdf full.data
32#solvent permittivity 3.0
33 ngrid 4096
34end
35task dft  energy rism
36
37