GronOR
General Info
Field |
Source |
Sample value |
|---|---|---|
Title |
Set on Browse calculation publication |
Sample calculation |
Browse Item |
URL pointing Browse published item |
|
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
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’> .
