GRRM¶
General Info¶
| 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 | program.header template | GRRM 23 |
| Author | Username fullname | Doe, John |
| Calculation type | Custom value | SC-AFIR2 |
| Method | Fixed value (method used) | DFT (B3LYP) |
| Symmetry | <scalar dictRef=”cc:pointgroup”> | C2v |
| Temperature | <scalar dictRef=”cc:temp”> | 298.15K |
| Pressure | <scalar dictRef=”cc:press”> | 1.00 atm |
Atomic coordinates¶
The 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.
| Section | Note |
|---|---|
| <module cmlx:templateRef=”irc”> | Intrinsic Reaction Coordinate module |
| <module cmlx:templateRef=”structure”> | Initial structure |
| <module cmlx:templateRef=”final-geometry”> | Optimized structure |
| <module cmlx:templateRef=”opt”> | Opimization module |
| <module cmlx:templateRef=”frequencies”> | Frequency module |
Molecular Info¶
This section captures molecule additional information not captured on previous section.
| Field | Source | Sample value |
|---|---|---|
| Multiplicity | <scalar dictRef=”cc:multiplicity”> | 1 |
| Charge | <scalar dictRef=”cc:charge”> | 0 |
Modules¶
Electronic Energy¶
Data sources:
- <module cmlx:templateRef=”final-geometry”><scalar dictRef=”cc:energy”>
- <module cmlx:templateRef=”opt”><scalar dictRef=”cc:energy”>
- <module cmlx:templateRef=”structure”><scalar dictRef=”cc:energy”>
S**2¶
Data sources:
- <module cmlx:templateRef=”final-geometry”><scalar dictRef=”cc:s2”>
- <module cmlx:templateRef=”opt”><scalar dictRef=”cc:s2”>
- <module cmlx:templateRef=”structure”><scalar dictRef=”cc:s2”>
