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. Author manuscript; available in PMC: 2014 Mar 13.
Published in final edited form as: J Chem Theory Comput. 2012 Apr 10;8(4):1260–1269. doi: 10.1021/ct200724q

Table 4. Pseudopotential Energies of the Ethylene Electronic Statesa.

carbon atoms’ basis sets
 VMC
 LRDMC
pseudo AGP (5s5p5d) 3/4bodyJas. (4s3p) 1Ag [Hartree] 3B1u ← 1Ag [eV] 3A1 ← 1Ag [eV] 1Ag [Hartree] 3B1u ← 1Ag [eV] 3A1 ← 1Ag [eV]
SR-ECP [1s1p1d] [1s2p] −13.7254(1) 4.686(5) 3.067(5) −13.7472(3) 4.623(10) 3.048(10)
[2s1p1d] [1s2p] −13.7269(1) 4.688(5) 3.091(5) −13.7477(3) 4.677(10) 3.037(10)
[1s2p1d]b [1s1p] −13.7276(1) 4.645(5) 3.012(5) −13.7479(3) 4.628(10) 3.037(10)
[1s2p1d]b [1s2p] −13.7277(1) 4.626(5) 3.001(5) −13.7481(3) 4.626(10) 3.031(10)
[1s2p1d]b [2s2p] −13.7286(1) 4.642(5) 3.012(5) −13.7483(3) 4.645(10) 3.037(10)
[2s2p1d] [1s2p] −13.7281(1) 4.648(5) 3.018(5) −13.7476(3) 4.634(10) 3.020(10)
[2s2p2d] [1s2p] −13.7289(1) 4.658(5) 3.034(5) −13.7483(3) 4.648(10) 3.053(10)
SR-NCP [1s2p1d] [1s2p] −13.6945(1) 4.555(5) 2.993(5) −13.7155(3) 4.568(10) 3.015(10)
HF-NCP [1s2p1d] [1s2p] −13.6924(1) 4.549(5) 3.012(5) −13.7130(3) 4.533(10) 2.988(10)
a

The geometrical structures used for each base are those reported in Tables 1 and 2. As in Table 3, the energy values of the adiabatic triplet excitations are not corrected with the ZPE.

b

These basis sets share the same optimized geometry of the (5s5p5d)/[1s2p1d] basis set.