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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 | #! 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)
memory 250 mb
# Test MP(10) at its equilibrium geometry
molecule bh {
B
H 1 1.25386
}
set globals {
basis aug-cc-pVDZ
frozen_docc [1, 0, 0, 0]
}
thisenergy = energy('mp10')
clean()
# Now test MP(19) at its equilibrium geometry
molecule bh {
B
H 1 1.25347
}
set basis aug-cc-pVDZ
thisenergy = energy('mp19')
|