GronOR ​
GronOR ​
General Info ​
GronOR - General Info - Main fields ​
| Field | Source | Sample value |
|---|---|---|
| Title | Set on Browse calculation publication | Sample calculation |
| Browse Item | URL pointing Browse published item | https://iochem-bd.iciq.es/browse/handle/100/5672 |
| Program | environment template | GronOR 21.00 (under active development) |
| Author | Username fullname | Doe, John |
| Formula | Atom count from final geometry | C 8 N 6 H 4 S 4 |
| Calculation type | Fixed value | NOCI |
| Method | environment template. | NOCI-Fragments |
Molecular Info ​
This section captures molecule additional information not captured on previous section.
Molecular Info ​
Molecular Info - Main fields ​
| Field | Source | Sample value |
|---|---|---|
| Charge | Readed from initialization module. | 0.000 |
| Multiplicity | Readed from initialization module. | 3 |
| Fragment wave functions | Readed from dimensions section in initialization module. | |
| MBEFs | Readed from initialization module. |
Atomic coordinates ​
After header section, our HTML resume will output a xyz coordinates table with current molecule atoms.
For every atom, we will output it's serial number, atom type, coordinates in angstroms and contracted basis set.
Initially its read from geometry module.
Modules ​
NOCI energies and wave functions ​
This module will display Hamiltonian, Overlap and Electronic Couplings matrices.
Data source: <module dictRef='cc:calculation'>
Timing results ​
Data source: <module dictRef='cc:finalization'> and <module id='environment'> .
