Self-consistent-field Calculations and Model Hamiltonians - Methods of Molecular Quantum Mechanics - page 111

Table 7.3 Comparison between STO, a GTO b andHF/2D c SCF results (atomic units)
for the ground state of the Ne atom

STO basis/AO m SZ 4 DZ 8 HF 23 HF/2D

E e 127.812 2 128.535 11 128.547 05 128.547 13

« i /1s 32.662 13 32.759 88 32.772 48 32.772 454

2s 1.732 50 1.921 87 1.930 43 1.930 392

2p 0.561 72 0.841 43 0.850 44 0.850 411

GTO basis/AO m Small 24 Intermediate 28 Large 37

E e 128.464 724 128.528 123 128.543 969

« i /1s 32.761 82 32.757 62 32.765 52

1.926 82 1.922 26 1.925 87

2s

0.841 96 0.842 87 0.846 30

2p

a Clementi and Roetti (1974): SZ (1s1p), DZ (2s2p), HF (8s5p).
b Clementi and Corongiu (1982): small (9s5p), intermediate (10s6p), large (13s8p).
c Sundholm et al. (1985): (8s5p).

Table 7.4 Comparison between STO, a-c GTO d and HF/2D e,f SCF results (atomic
units) for the ground state of the HF molecule at R e ¼ 1

:

7328a 0

SZ a 6

DZPP b 16

HF c 24 4 HF/2D e,f STO basis/AO m

0.756 076 f m 0.584 0.852 95 0.764 0

100.070 82 f E 99.479 100.057 54 100.070 30

26.294 57 e « i /1 s 26.260 1 26.306 17 26.294 28

1.600 99 e 2 s 1.484 9 1.610 68 1.600 74

0.768 25 e 3 s 0.594 0 0.774 59 0.768 10

0.650 39 e 1 p 0.469 7 0.657 86 0.650 08

GTO basis/AO m STO-3G d 6 aug-ccpVDZ d 34 aug-ccpVTZ d 80
m 0.506 95 0.759 83 0.756 19

E 98.570 775 100.034 422 100.061 868

« i /1 s 25.900 028 26.308 360 26.296 306

2 s 1.471 216 1.607 876 1.602 126

3 s 0.585 187 0.770 810 0.768 228

1 p 0.464 165 0.650 201 0.650 247

a Ballinger (1959): SZ (2s3p|1s).
b Clementi (1962): DZPP (5s5p2d|2s2p).
c Cade and Huo (1967): HF (5s8p3d2f|3s2p1d).
d Lazzeretti and Pelloni (personal communication, 2006): STO-3G [2s1p|1s], aug-ccpVDZ
[4s3p2d|3s2p], aug-ccpVTZ [5s4p3d2f|4s3p2d].
e Sundholm (1985).
f Sundholm et al. (1985).

4 In the top row of Table 7.4 the STOs were numbered individually since not all d and f functions
on F or H were included in the calculation.