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106 Annexe A. Fichiers d’entrée et <strong>de</strong> sortie SAPT<br />
Tab<strong>le</strong> A.4: (suite)<br />
Correction mHartree Kcal/mol 1/cm<br />
———- ——– ——– —-<br />
— SCF (SAPT_super) —<br />
E ∧ {HF}_{int} −375.247385277 −235.47148674 −82357.2810<br />
E ∧ {(10)}_{elst} −350.675179957 −220.05218217 −76964.3054<br />
E ∧ {(10)}_{exch} 36.786169702 23.08368935 8073.6310<br />
E ∧ {(10)}_{exch}{S ∧ 2} 36.434734171 22.86316004 7996.4998<br />
E ∧ {(10)}_{exch}-S ∧ 2 0.351435531 0.22052931 77.1312<br />
E ∧ {(20)}_{ind,resp} −121.039988166 −75.95380297 −26565.2066<br />
E ∧ {(20)}_{ex-ind} 52.658250965 33.04357906 11557.1501<br />
E ∧ {(20)}_{ex-ind,r} 67.294093942 42.22771689 14769.3464<br />
SAPT SCF_{resp} ∧ b −367.634904479 −230.69457891 −80686.5346<br />
\<strong>de</strong>lta ∧ {HF}_{int,r} −7.612480798 −4.77690783 −1670.7464<br />
— CORRELATION —<br />
E ∧ {(12)}_{elst,resp} −6.537266568 −4.10220014 −1434.7642<br />
\eps ∧ {(1)}_{elst,r}(k) −6.537266568 −4.10220014 −1434.7642<br />
E ∧ {(11)}_{exch} −0.532589937 −0.33420551 −116.8900<br />
E ∧ {(12)}_{exch} 5.206817843 3.26733026 1142.7644<br />
\eps ∧ {(1)}_{exch}(k) 4.674227907 2.93312475 1025.8744<br />
∧ tE ∧ {(22)}_{ind} −21.570583101 −13.53575660 −4734.1957<br />
∧ tE ∧ {(22)}_{ex-ind}* 11.992506506 7.52541776 2632.0509<br />
E ∧ {(20)}_{disp} −5.449471941 −3.41959814 −1196.0208<br />
E ∧ {(2)}_{disp}(k) −5.449471941 −3.41959814 −1196.0208<br />
E ∧ {(20)}_{exch-disp} 0.933510474 0.58578716 204.8819<br />
SAPT_{corr} −9.419810156 −5.91102507 −2067.4093<br />
SAPT_{corr,resp} −15.957076724 −10.01322521 −3502.1735<br />
— TOTAL (hybrid) —<br />
SCF+SAPT_{corr} −384.667195433 −241.38251181 −84424.6904<br />
SCF+SAPT_{corr,resp} −391.204462001 −245.48471195 −85859.4546<br />
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