/usr/share/psi/samples/psithon2/input.dat is in psi4-data 1:0.3-5.
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 74 75 76 77 78 79 80 81 82 83 84 85 86 87 | #! Accesses basis sets, databases, plugins, and executables in non-install locations
memory 250 mb
import os
os.environ['PSIPATH'] = 'psiaux1:psiaux2'
###########################
molecule h2o {
O
H 1 0.96
H 1 0.96 2 104.5
}
set basis cc-pVDZ
energy('scf')
clean()
set globals {
BASIS sto-3g
DF_BASIS_SCF cc-pVDZ-JKFIT
DF_BASIS_SAPT cc-pVDZ-RI
DF_BASIS_MP2 cc-pVDZ-RI
REFERENCE RHF
SCF_TYPE DF
PRINT 1
R_CONVERGENCE 11
JOBTYPE SP
GUESS CORE
}
S22mad = database('sapt0','s44',subset=[2,8],BENCHMARK='s22A')
S22mad = database('sapt0','s22',subset=[2,8],BENCHMARK='s22A')
clean()
###########################
# PYTHONPATH must include directory above plugin directory.
# Define either externally or here, then import plugin.
#sys.path.insert(0, './..')
import myplugin1
molecule water {
O
H 1 R
H 1 R 2 A
R = .9
A = 104.5
symmetry c1
}
set {
basis sto-3g
DF_BASIS_SCF cc-pVDZ-RI
}
set myplugin1 {
print 1
}
energy('myplugin1')
compare_values(-74.9455096208439784, get_variable('CURRENT ENERGY'), 6, 'PSIPATH plugin')
clean()
###########################
set basis mysto3g
set df_basis_scf myccpvdzri
energy('scf')
compare_values(-74.9455096190513927, get_variable('CURRENT ENERGY'), 6, 'PSIPATH orbital and jk basis sets')
clean()
###########################
molecule h2o {
O
H 1 0.96
H 1 0.96 2 104.5
symmetry c1
}
set basis cc-pVDZ
set df_basis_scf cc-pVDZ-JKFIT
energy('scf')
clean()
|