/usr/share/psi4/samples/molden1/input.dat is in psi4-data 1:1.1-5.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
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 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 | #! Test of the superposition of atomic densities (SAD) guess, using a highly distorted water
#! geometry with a cc-pVDZ basis set. This is just a test of the code and the user need only
#! specify guess=sad to the SCF module's (or global) options in order to use a SAD guess. The
#! test is first performed in C2v symmetry, and then in C1.
mtol = 4
molden_scf_ref = """
1 0.040766825969
2 -1.573350418124
3 0.000000000000
4 0.000000000000
5 -0.268919089219
6 2.611247441332
7 0.000000000000
8 0.000000000000
9 1.122729656528
10 -0.649233577052
11 -0.496728664242
12 -0.649233577052
13 -0.496728664242
""".splitlines()[::-1]
molden_cas_ref = """
1 0.029964525787
2 -1.543281815857
3 0.000000000000
4 0.000000000000
5 -0.198140716769
6 2.704986170626
7 0.000000000000
8 0.000000000000
9 1.156250463557
10 -0.674227609910
11 -0.580737007566
12 -0.674227609910
13 -0.580737007566
""".splitlines()[::-1]
molecule h2o {
O
H 1 1.0
H 1 1.0 2 90
}
set {
basis 6-31G
frozen_docc [1, 0, 0, 0]
active [3, 0, 1, 2]
}
scf_e, scf_wfn = energy('scf', return_wfn=True)
molden(scf_wfn, 'scf_orbitals.molden')
molden_file = open('scf_orbitals.molden', 'r').readlines()[::-1]
for line in range(len(molden_scf_ref) - 1):
r1, r2 = molden_scf_ref[line].split()
m1, m2 = molden_file[line].split()
r2 = round(float(r2), mtol)
m2 = round(float(m2), mtol)
cas_e, cas_wfn = energy('casscf', ref_wfn=scf_wfn, return_wfn=True)
molden(cas_wfn, 'cas_orbitals.molden')
molden_file = open('cas_orbitals.molden', 'r').readlines()[::-1]
for line in range(len(molden_cas_ref) - 1):
r1, r2 = molden_cas_ref[line].split()
m1, m2 = molden_file[line].split()
r2 = round(float(r2), mtol)
m2 = round(float(m2), mtol)
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