Chemistry Reference
In-Depth Information
--- CORRELATION ---
E^{(12)}_{elst,resp}
0.435841575
0.27349495
95.6562
E^{(11)}_{exch}
0.941343304
0.59070234
206.6010
E^{(12)}_{exch}
1.206428145
0.75704573
264.7804
^tE^{(22)}_{ind}
0.159009259
0.09977990
34.8985
^tE^{(22)}_{ex-ind}*
0.151333024
0.09496299
33.2138
E^{(20)}_{disp}
20.876202931
13.10002610
4581.7969
E^{(20)}_{exch-disp}
3.616236015
2.26922426
793.6721
--- TOTAL (hybrid) ---
SCF+SAPT_{corr,resp}
2.521833826
1.58247594
553.4785
Here
E
HF
int
is the interaction energy of the complex calculated with the Hartree-
Fock method. The
SCF+SAPT
corr,resp
term is the sum of all of the other terms
and represents the total interaction energy.
The program prints additional energy terms in the SAPT summary table
for completeness, but these data provide redundant information for the pur-
pose of computing the individual components of the interaction energy accord-
ing to, e.g., Eq. [21]-[24]. For example,
E
ð10Þ
exch
S
2
and
E
ð10Þ
S
2
need not be
included because their sum is already present in the table as
E
ð10Þ
exch
exch
. The term
E
ð20Þ
ex
is included. eps
ð1Þ
elst
has a corresponding response term that
r
ð
k
Þ
,
ind
;
eps
ð1Þ
, and
E
ð2Þ
are the same as
E
ð12Þ
elst
resp
,
E
ð11Þ
E
ð12Þ
exch
, and
E
ð20Þ
disp
, respec-
tively. The terms
SAPT SCF
resp
,
SAPT
corr
,
SAPT
corr,resp
, and
SCF + SAPT
corr
are the sums of other terms already included.
exch
ð
k
Þ
disp
ð
k
Þ
exch
þ
;
ACKNOWLEDGMENTS
The author wishes to thank Tait Takatani, Stephen Arnstein, and Ashley Ringer for assis-
tance in preparing this review. This research was supported in part by the National Science Foun-
dation (Grant No. CHE-0715268) and by the Donors of the American Chemical Society Petroleum
Research Fund (Grant No. 44262-AC6). The Center for Computational Molecular Science and
Technology is funded through an NSF CRIF award (CHE 04-43564) and by Georgia Tech.
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