|
| |
|
 |
Tasks Performed: (con't) |
 |
 |
Energy |
Equilibrium
Geometry |
Transition
State
Geometry |
| |
|
|
|
|
 |
Molecular Mechanics |
X |
X |
|
 |
Semi-Empirical |
X |
X |
X |
 |
Hartree-Fock |
X |
X |
X |
 |
Density Functional |
X |
X |
X |
 |
MP2 |
X |
X |
X |
 |
MP3, MP4 LMP2 |
X |
|
|
 |
Advanced Correlated |
X |
|
|
 |
Excited States |
X |
X |
X |
| |
|
|
|
|
 |
 |
Frequency |
Conformation |
Energy
Profile |
| |
|
|
|
|
 |
Molecular Mechanics |
X |
X |
X |
 |
Semi-Empirical |
X |
X |
X |
 |
Hartree-Fock |
X |
X |
X |
 |
Density Functional |
X |
X |
X |
 |
MP2 |
X |
X |
X |
 |
MP3, MP4 LMP2 |
|
|
|
 |
Advanced Correlated |
|
|
|
 |
Excited States |
X |
X |
X |
| |
|
|
|
|
|