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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 | #! MP(n)/aug-cc-pVDZ BH Energy Point, with n=2-19. Compare against
#! M. L. Leininger et al., J. Chem. Phys. 112, 9213 (2000)
# Test MP(10) at its equilibrium geometry
refnuc = 2.1101925597355 #TEST
refscf = -25.1262628711449 #TEST
refci_10 = -25.2183501083948 #TEST
refcorr_10 = refci_10 - refscf #TEST
molecule bh {
B
H 1 1.25386
}
set {
basis aug-cc-pVDZ
frozen_docc [1, 0, 0, 0]
}
thisenergy = energy('mp10')
compare_values(refnuc, bh.nuclear_repulsion_energy(), 9, "Nuclear repulsion energy") #TEST
compare_values(refscf, get_variable("SCF total energy"), 8, "SCF energy") #TEST
compare_values(refci_10, thisenergy, 8, "MP(10) energy") #TEST
compare_values(refcorr_10, get_variable("CURRENT CORRELATION ENERGY"), 8, "MP(10) correlation energy") #TEST
clean()
# Now test MP(19) at its equilibrium geometry
refnuc = 2.1108491172106 #TEST
refscf = -25.1262688035365 #TEST
refci_19 = -25.2184321372791 #TEST
refcorr_19 = refci_19 - refscf #TEST
molecule bh {
B
H 1 1.25347
}
set basis aug-cc-pVDZ
thisenergy = energy('mp19')
compare_values(refnuc, bh.nuclear_repulsion_energy(), 9, "Nuclear repulsion energy") #TEST
compare_values(refscf, get_variable("SCF total energy"), 8, "SCF energy") #TEST
compare_values(refci_19, thisenergy, 8, "MP(19) energy") #TEST
compare_values(refcorr_19, get_variable("CURRENT CORRELATION ENERGY"), 8, "MP(19) correlation energy") #TEST
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