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 Alvarez Moreno, Moises
Formula Atom count from final geometry C 8 N 6 H 4 S 4
Calculation type Fixed value NOCI
Method environment template. NOCI-Fragments

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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.  

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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 readed from geometry module.

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Modules

NOCI energies and wave functions

This module will display Hamiltonian, Overlap and Electronic Couplings matrices.

Data source: <module dictRef=’cc:calculation’>

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Timing results

Data source: <module dictRef=’cc:finalization’> and <module id=’environment’> .

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