mylabel: | project name: | model label? | date label? | delete scratch? |
curdir0: | |
permdir: | |
curdir: |
charge:
multiplicity:
virtual:
Ewald rcut:
Ewald ncut:
np_dimensions:
Monkhorst-Pack:
dbz(len)_min:
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loop:
scf options:
ks_iterations:
ks_alpha:
kerker:
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temperature(K):
alpha:
extra orbitals:
:
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Kinetics example with Google Sheets
esmiles: | |
reactants: |
max_energy: | energy_type: |
This webpage is not finished.
EMSL Arrows is a revolutionary approach to materials and chemical simulations that uses NWChem and chemical computational databases to make materials and chemical modeling accessible via a broad spectrum of digital communications. With this webpage, a molecule can be entered into EMSL Arrows using either an esmiles string, a 2D molecular builder, a 3D molecular builder, or as a NWChem input deck.
ACE: High Performance Code Editor for the Web
JSmol: an open-source HTML5 viewer for chemical structures in 3D
JSME Editor Citation: B. Bienfait and P. Ertl, JSME: a free molecule editor in JavaScript, J. Cheminformatics 5:24 (2013)
Arrows:
Hello
You: |