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Introduction
AMS driver’s tasks and properties
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Examples
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MOPAC
Documentation
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MOPAC
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Index
Index
A
|
B
|
C
|
D
|
E
|
G
|
H
|
I
|
L
|
M
|
N
|
P
|
S
|
T
|
V
|
X
A
AMS driver
,
[1]
Atomic charges
Atoms
B
Bond orders
C
Charge
Coordinates
D
Dipole Gradients
Dipole Moment
E
Elastic tensor
,
[1]
examples
G
GCMC (Grand Canonical Monte Carlo)
Geometry
Geometry Optimization
H
Hessian
Homogeneous Electric Field
I
Infrared (IR) spectra / Normal Modes
IRC (Intrinsic Reaction Coordinate)
Isotopes
L
Lattice Vectors
Linear Transit
M
Molecular Dynamics
Molecules detection
N
NEB (Nudged Elastic Band)
Nuclear Gradients / Forces
P
PES
PES point character
PESScan (Potential Energy Surface Scan)
Phonons
Potential Energy Surface
S
Single Point
Stress tensor
T
Task
Thermodynamic properties
Transition State Search
V
VCD (Vibrational Circular Dichroism)
Vibrational Analysis
X
xyz