/usr/share/doc/psi4/examples/fnocc4.dat is in psi4-data 1:0.3-5.
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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 | #! Test FNO-DF-CCSD(T) energy
molecule h2o {
0 1
O
H 1 1.0
H 1 1.0 2 104.5
symmetry c1
}
set {
basis aug-cc-pvdz
freeze_core true
e_convergence 1e-12
d_convergence 1e-12
r_convergence 1e-12
cholesky_tolerance 1e-12
nat_orbs true
occ_tolerance 1e-4
scf_type cd
df_basis_cc cholesky
}
energy('df-ccsd(t)')
edfccsd = get_variable("CCSD CORRELATION ENERGY")
edfccsdt = get_variable("CCSD(T) CORRELATION ENERGY")
# verify that DFCC and DFMP2 give the same MP2 results
set scf_type df
set df_basis_cc aug-cc-pvdz-ri
set df_basis_mp2 aug-cc-pvdz-ri
set nat_orbs false
set fnocc {
e_convergence 1e1
r_convergence 1e1
}
energy('df-ccsd')
emp2 = get_variable("MP2 CORRELATION ENERGY")
clean()
energy('df-mp2')
emp2_2 = get_variable("MP2 CORRELATION ENERGY")
clean()
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