GRRM
General Info
Field |
Source |
Sample value |
|---|---|---|
Title |
Set on Browse calculation publication |
Sample calculation |
Browse Item |
URL pointing Browse published item |
|
Program |
GRRM 23 |
|
Author |
Username fullname |
Doe, John |
Calculation type |
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”>
Frequencies
Data sources: <module cmlx:templateRef=”frequencies”>
Thermochemistry
Data sources: <module cmlx:templateRef=”frequencies”>
Intrinsic Reaction Coordinate
Data sources: <module cmlx:templateRef=”irc”>
