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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 | #! 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
cc_type cd
}
energy('ccsd(t)')
edfccsd = get_variable("CCSD CORRELATION ENERGY")
edfccsdt = get_variable("CCSD(T) CORRELATION ENERGY")
refscf = -76.03568944758564 #TEST
refccsd = -0.230820828839 #TEST
refccsdt = -0.236177474967 #TEST
compare_values(refscf, get_variable("SCF TOTAL ENERGY"), 8, "SCF energy") #TEST
compare_values(refccsd, edfccsd, 8, "DF-CCSD correlation energy") #TEST
compare_values(refccsdt, edfccsdt, 8, "DF-CCSD(T) correlation energy") #TEST
# verify that DFCC and DFMP2 give the same MP2 results
set scf_type df
set cc_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('ccsd')
emp2 = get_variable("MP2 CORRELATION ENERGY")
clean()
energy('mp2')
emp2_2 = get_variable("MP2 CORRELATION ENERGY")
compare_values(emp2, emp2_2, 8, "MP2 correlation energy (DFMP2 vs. DFCC)") #TEST
clean()
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