/usr/share/psi4/samples/x2c3/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 | #! Test of SFX2C-1e on Water uncontracted cc-pVDZ
#! The reference numbers are from Lan Cheng's implementation in Cfour
ref_nuc_energy = 8.316179709840201 #TEST
ref_nr_energy = -76.00090503998709 #TEST
ref_rel_energy = -76.05804725008076 #TEST
molecule h2o {
O
H 1 R
H 1 R 2 A
R = 2.0
A = 104.5
units bohr
}
set {
basis cc-pVDZ-DK
basis_relativistic cc-pVDZ-DK
scf_type pk
}
testnr = energy('scf')
set relativistic x2c
testrel = energy('scf')
compare_values(ref_nuc_energy, h2o.nuclear_repulsion_energy(), 9, "Nuclear repulsion energy") #TEST
compare_values(ref_nr_energy,testnr, 9, "Non-relativistic SCF energy") #TEST
compare_values(ref_rel_energy,testrel, 9, "X2C relativistic SCF energy") #TEST
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