/usr/share/psi/samples/x2c2/input.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 | # Test of SFX2C-1e on Water cc-pVDZ-DK. In this test the Dirac
# equation is solved in the uncontracted cc-pVDZ-DK basis.
# The reference numbers are from Lan Cheng's implementation in Cfour
molecule h2o {
O
H 1 R
H 1 R 2 A
R = 2.0
A = 104.5
units bohr
}
set {
basis cc-pVDZ-DK
scf_type pk
}
testnr = energy('scf')
set relativistic x2c
testrel = energy('scf')
|