/usr/share/psi4/samples/dft-b3lyp/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 74 75 76 | #! Check flavors of B3LYP (b3lyp3/b3lyp5) against other programs
# all non-psi4 references from http://forum.psicode.org/t/b3lyp-defect-compatibility-with-gamess-and-gaussian/193
# also see discussion in https://github.com/psi4/psi4/pull/339
set scf_type pk
set e_convergence 9
set dft_spherical_points 590
set dft_radial_points 99
set print 2
set basis aug-cc-pvdz
molecule cswater {
0 1
O -1.551007 -0.114520 0.000000
H -1.934259 0.762503 0.000000
H -0.599677 0.040712 0.000000
}
oswater = cswater.clone()
oswater.set_multiplicity(2)
oswater.set_molecular_charge(1)
e = energy('b3lyp', molecule=cswater)
set reference uhf
e = energy('b3lyp', molecule=oswater)
set reference rks
e = energy('b3lyp5', molecule=cswater)
set reference uks
e = energy('b3lyp5', molecule=oswater)
# this one doesn't match quite so well
molecule {
0 1
O
H 1 rOH
H 1 rOH 2 aHOH
rOH = 0.9622
aHOH = 103.84
}
set basis 6-311g(d)
e = energy('b3lyp')
# all the below pass just fine but redundant for test-case purposes
### clean()
###
###
### set basis 6-31G(2df,p)
###
### e = energy('b3lyp')
###
### e = energy('b3lyp5')
###
### clean()
###
###
### molecule {
### O -1.769142 -0.076181 0.000000
### H -2.065745 0.837492 0.000000
### H -0.809034 0.001317 0.000000
### }
###
### set basis def2-tzvp
###
### e = energy('b3lyp')
### e = energy('b3lyp5')
|