General Info

GRRM - General Info - Main fields
Field Source Sample value
Title Set on Browse calculation publication Sample calculation
Browse Item URL pointing Browse published item
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
../_images/GRRM_header.png ../_images/GRRM_header2.png

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.

Atomic coordinates - Possible candidates
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.

Molecular Info - Main fields
Field Source Sample value
Multiplicity <scalar dictRef=”cc:multiplicity”> 1
Charge <scalar dictRef=”cc:charge”> 0


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”>


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”>


Data sources: <module cmlx:templateRef=”frequencies”>



Data sources: <module cmlx:templateRef=”frequencies”>


Intrinsic Reaction Coordinate

Data sources: <module cmlx:templateRef=”irc”>