A series of Python3 script to lower the barrier of computing and simulating molecular and material systems.
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AMBER SQM VERSION 19
By
Ross C. Walker, Michael F. Crowley, Scott Brozell,
Tim Giese, Andreas W. Goetz,
Tai-Sung Lee and David A. Case
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QM CALCULATION INFO
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| QMMM: Citation for AMBER QMMM Run:
| QMMM: R.C. Walker, M.F. Crowley and D.A. Case, J. COMP. CHEM. 29:1019, 2008
QMMM: SINGLET STATE CALCULATION
QMMM: RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 4
| QMMM: *** Selected Hamiltonian ***
| QMMM: AM1
| QMMM: *** Parameter sets in use ***
| QMMM: O : M.J.S.DEWAR et al. JACS, 107, 3902, (1985)
| QMMM: H : M.J.S.DEWAR et al. JACS, 107, 3902, (1985)
| QMMM: *** SCF convergence criteria ***
| QMMM: Energy change : 0.1D-09 kcal/mol
| QMMM: Error matrix |FP-PF| : 0.1D+00 au
| QMMM: Density matrix change : 0.5D-06
| QMMM: Maximum number of SCF cycles : 1000
| QMMM: *** Diagonalization Routine Information ***
| QMMM: Pseudo diagonalizations are allowed.
| QMMM: Auto diagonalization routine selection is in use.
| QMMM:
| QMMM: Timing diagonalization routines:
| QMMM: norbs = 6
| QMMM: diag iterations used for timing = 20
| QMMM:
| QMMM: Internal diag routine = 0.000063 seconds
| QMMM: Dspev diag routine = 0.000143 seconds
| QMMM: Dspevd diag routine = 0.000098 seconds
| QMMM: Dspevx diag routine = 0.000233 seconds
| QMMM: Dsyev diag routine = 0.000107 seconds
| QMMM: Dsyevd diag routine = 0.000111 seconds
| QMMM: Dsyevr diag routine = 0.000172 seconds
| QMMM:
| QMMM: Pseudo diag routine = 0.000009 seconds
| QMMM:
| QMMM: Using internal diagonalization routine (diag_routine=1).
QMMM: QM Region Cartesian Coordinates (*=link atom)
QMMM: QM_NO. MM_NO. ATOM X Y Z
QMMM: 1 1 O 1.0600 -0.0690 -0.0430
QMMM: 2 2 H 2.0190 -0.0500 -0.0420
QMMM: 3 3 H 0.7580 0.8400 0.0140
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RESULTS
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... geometry converged !
Final MO eigenvalues (eV):
-36.4228 -18.1988 -14.9527 -12.4641 4.4176 6.1907
Heat of formation = -59.22877016 kcal/mol ( -2.56835220 eV)
Total SCF energy = -8038.18880697 kcal/mol ( -348.56202276 eV)
Electronic energy = -11375.13944501 kcal/mol ( -493.26306080 eV)
Core-core repulsion = 3336.95063804 kcal/mol ( 144.70103803 eV)
Atomic Charges for Step 1 :
Atom Element Mulliken Charge
1 O -0.383
2 H 0.191
3 H 0.191
Total Mulliken Charge = -0.000
X Y Z TOTAL
QM DIPOLE 1.076 1.515 0.095 1.861
Final Structure
QMMM: QM Region Cartesian Coordinates (*=link atom)
QMMM: QM_NO. MM_NO. ATOM X Y Z
QMMM: 1 1 O 1.0495 -0.0826 -0.0440
QMMM: 2 2 H 2.0097 -0.0342 -0.0411
QMMM: 3 3 H 0.7778 0.8377 0.0141
--------- Calculation Completed ----------