Slides

QM/MM Output: Simulated Annealing
• annealing.out (con4nued)
– final energies
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ELECTRONIC GRADIENT:
MAX. COMPONENT = 1.11491E-03 NORM = 1.23088E-04
TOTAL INTEGRATED ELECTRONIC DENSITY
IN G-SPACE = 24.000000
IN R-SPACE = 24.000000
(K+E1+L+N+X+Q+M) TOTAL ENERGY = -57.65483705 A.U.
(K+E1+L+N+X) TOTAL QM ENERGY = -36.47961427 A.U.
(Q) TOTAL QM/MM ENERGY = 0.00000000 A.U.
(M) TOTAL MM ENERGY = -21.15838639 A.U.
DIFFERENCE = -0.01683640 A.U.
(K) KINETIC ENERGY = 27.71417532 A.U.
(E1=A-S+R) ELECTROSTATIC ENERGY = -27.62253859 A.U.
(S) ESELF = 29.92067103 A.U.
(R) ESR = 1.68735525 A.U.
(L) LOCAL PSEUDOPOTENTIAL ENERGY = -29.40960654 A.U.
(N) N-L PSEUDOPOTENTIAL ENERGY = 3.57453859 A.U.
(X) EXCHANGE-CORRELATION ENERGY = -10.73618306 A.U.
GRADIENT CORRECTION ENERGY =
-0.58308674 A.U.
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