-
10
-
-
85034671929
-
[formula omitted] (a) Ref. 3(a);
-
-
-
-
11
-
-
85034678485
-
Ref. 3(b);
-
-
-
-
12
-
-
85034676707
-
Ref. 3(e);
-
-
-
-
19
-
-
84950999326
-
-
(j)3g.
-
-
-
-
20
-
-
85034671929
-
[formula omitted] (a) Ref. 3(a);
-
-
-
-
21
-
-
85034674599
-
Ref. 3(b);
-
-
-
-
22
-
-
85034673012
-
Ref. 3(e);
-
-
-
-
23
-
-
85034675750
-
Ref. 3(g);
-
-
-
-
28
-
-
85034671929
-
[formula omitted] (a) Ref. 3(a);
-
-
-
-
29
-
-
85034677033
-
Ref. 3(b);
-
-
-
-
30
-
-
85034676325
-
Ref. 3(e);
-
-
-
-
31
-
-
85034677079
-
Ref. 3(g);
-
-
-
-
35
-
-
84950568888
-
[formula omitted]
-
Reference 7.
-
-
-
-
36
-
-
85034683121
-
NaH. (a) Ref. 3(d);
-
-
-
-
37
-
-
85034683380
-
Ref. 3(g);
-
-
-
-
42
-
-
85034679419
-
Ref. 10(b).
-
-
-
-
43
-
-
84950568888
-
[formula omitted]
-
Reference 10(b).
-
-
-
-
44
-
-
85034678446
-
NaCl. (a) Ref. 11(a);
-
-
-
-
45
-
-
85034679419
-
Ref. 10(b).
-
-
-
-
50
-
-
85034679419
-
Ref. 10(b).
-
-
-
-
51
-
-
85034672916
-
PN. Reference 10(b).
-
-
-
-
53
-
-
85034679419
-
Ref. 10(b).
-
-
-
-
56
-
-
85034679419
-
Ref. 10(b).
-
-
-
-
61
-
-
85034683470
-
LiCl. Reference 10(b).
-
-
-
-
121
-
-
85034674284
-
The integrals over d functions are obtained by calculating integrals over all six second-order Gaussians ([formula omitted] [formula omitted] [formula omitted] xy, xz, yz) and transforming to the five pure d functions ([formula omitted] [formula omitted] xy, xz, yz).
-
-
-
-
130
-
-
85034683080
-
Table II, Ref. h.
-
-
-
-
131
-
-
85034675128
-
The changes in total energy, reported in the literature and summarized in Table VI, that occur upon the addition of d functions to a basis set need not be strictly equal to the difference in the binding energy. This arises since the inclusion of d functions will have some effect on the atomic energies if (a) six second-order Gaussians are used or, (b) if the atom is not spherically symmetric. For minimal basis sets the effect of “a” is known to have a maximum of about 45 kcal (Cl) and an average [formula omitted] of 25 kcal (J. B. Collins, unpublished results), while “b” contributes about 3 kcal to the atomic energy (see Table IV).
-
53 observed that the addition of an s function with the same scaling factor as the symmetric sum of second-order Gaussians, resulted in an energy lowering of only 4.64 kcal when added to an 8s, 4p uncontracted basis. Therefore, the change in total energy that occurs when d functions are added to extended basis sets is thought to be nearly equal to the change in binding energy while the change that occurs when d functions are added to minimal basis sets should be regarded as an upper limit. The examples included in Table VI, however, are all obtained using 5 pure d-type functions.
-
-
-
-
134
-
-
33847800325
-
Care was taken to start from the same initial geometry. In all tested cases, convergence was reached in two cycles. A number of geometry optimizations on four- and five-membered rings have been performed also
-
These systems are characterized by very flat potential surfaces and sometimes strongly coupled variables. In these optimizations, two cycles were usually sufficient, but occasionally three cycles were required. In cases where more than two cycles are required, care must be taken to ensure that the approximations leading to Eq. (A6) are valid.
-
(1975)
J. Am. Chem. Soc.
, vol.97
, pp. 1358
-
-
Cremer, D.1
Pople, J.A.2
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