/usr/share/psi4/samples/mom/test.in is in psi4-data 1:1.1-5.
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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 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 | #! Maximum Overlap Method (MOM) Test.
#!
#! MOM is designed to stabilize SCF convergence
#! and to target excited Slater determinants directly.
#
# The latter is somewhat dicey, you never know what
# you are going to find.
Enuc = 8.80146552997207 #TEST
E0 = -76.02141844515498 #TEST
E56_singlet = -75.27755067036694 #TEST
E46_singlet = -75.09192785217635 #TEST
E56_triplet = -75.79200709963571 #TEST
# Standard water molecule
molecule water {
0 1
O
H 1 1.0
H 1 1.0 2 104.5
}
water.update_geometry() #TEST
compare_values(Enuc, water.nuclear_repulsion_energy(), 9, "Nuclear Repulsion Energy") #TEST
# => Ground state SCF <= #
# Occupied Orbitals:
# 1 1A1 -20.55
# 2 2A1 -1.32
# 3 1B2 -0.68
# 4 3A1 -0.56
# 5 1B1 -0.49
# ----------
# 6 4A1 0.17
# 7 2B2 0.25
# ......
#
# Total Energy -76.021418
set {
basis cc-pvdz
e_convergence 12
d_convergence 10
reference rhf
scf_type pk
}
E = energy('scf')
compare_values(E0, E, 9, "Ground State SCF Energy") #TEST
# => First excited singlet (AB 1B1->AB 4A1) <= #
# Total Energy -75.277551
set {
reference rhf
# Give the ground-state orbitals 10 iterations to settle
mom_start 10
# Annihilate absolute orbital 5 (the HOMO)
mom_occ [5]
# Create absolute orbital 6 instead (the LUMO)
mom_vir [6]
}
E = energy('scf')
compare_values(E56_singlet, E, 9, "AB 1B1 -> AB 4A1 SCF Energy") #TEST
# => Core-excited singlet (AB 3A1->AB 4A1) <= #
# Total Energy -75.091928
set {
reference rhf
mom_start 10
# Annihilate absolute orbital 4 (the HOMO - 1)
mom_occ [4]
# Create absolute orbital 6 instead (the LUMO)
mom_vir [6]
}
E = energy('scf')
compare_values(E46_singlet, E, 9, "AB 3A1 -> AB 4A1 SCF Energy") #TEST
# => First excited triplet (B 1B1->A 4A1) <= #
# NOTE: - is used to index beta obitals in UHF
# + is used to index alpha orbitals in UHF
# Total Energy -75.792007
set {
# Use UHF for spin-flip
reference uhf
mom_start 10
# Annihilate absolute beta orbital 5 (the HOMO)
mom_occ [-5]
# Create absolute alpha orbital 6 instead (the LUMO)
mom_vir [6]
}
E = energy('scf')
compare_values(E56_triplet, E, 9, "B 1B1 -> A 4A1 SCF Energy") #TEST
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