Molecular Dissociation
Lorem ipsum dolor sit amet, consectetur adipiscing elit. Suspendisse tincidunt sagittis eros. Quisque quis euismod lorem.
Why Quantum Content
Lorem ipsum dolor sit amet consectetur adipisicing elit. Accusamus a tempore numquam provident suscipit iste porro facilis nihil expedita dicta saepe tempora assumenda aliquam, mollitia quam temporibus perspiciatis quis debitis.
Background Content
Lorem ipsum dolor sit amet consectetur adipisicing elit. Accusamus a tempore numquam provident suscipit iste porro facilis nihil expedita dicta saepe tempora assumenda aliquam, mollitia quam temporibus perspiciatis quis debitis.
Molecule Selection
First Atom
Second Atom
Interatomic distances [Å]
Step Size
Basis Set
H-H Dissociation Profile
Code Blocks Content
Lorem ipsum dolor sit amet consectetur adipisicing elit. Accusamus a tempore numquam provident suscipit iste porro facilis nihil expedita dicta saepe tempora assumenda aliquam, mollitia quam temporibus perspiciatis quis debitis.
EQUILIBRIUM DISTANCE R0 IN [Å]
| r0 | r0 (STO-3G) | r0 (6-31G red.) | |
|---|---|---|---|
| Reference value | 0.741 | ||
| Quantum algorithm (VQE) | 0.749 | 0.785 | |
| Hartree Fock | 0.712 | 0.73 | |
| Full CI (Exact) | 0.735 | 0.746 | |
Dissociation energy ∆E in [E]
| ∆E | ∆E (STO-3G) | ∆E (6-31G red.) | |
|---|---|---|---|
| Reference value | 0.174 | ||
| Quantum algorithm (VQE) | 0.224 | 0.153 | |
| Hartree Fock | 0.224 | 0.153 | |
| Full CI (Exact) | 0.224 | 0.153 | |
Oscillation frequency w in [1/cm]
| w | w (STO-3G) | w (6-31G red.) | |
|---|---|---|---|
| Reference value | 4404 | ||
| Quantum algorithm (VQE) | 5197 | 4308 | |
| Hartree Fock | 5481 | 4646 | |
| Full CI (Exact) | |||