Computational chemistry
Computational chemistry results — method, basis set, and computed properties — in a structured syntax.
Syntax
Section titled “Syntax”calc(method/basis){ property: value [units]}method— computational method (e.g.b3lyp,mp2,hf)basis— basis set (e.g.6-31G*,cc-pVTZ)- Each property line:
title: value [units]
Example: DFT energy
Section titled “Example: DFT energy”
Source
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calc(b3lyp/6-31G*){
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energy: -234.5 Hartree
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dipole: [0.1, 0.2, 0.3] Debye
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}
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Example: HF optimisation
Section titled “Example: HF optimisation”
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calc(hf/sto-3g){
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energy: -76.0 Hartree
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HOMO: -0.5 Hartree
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LUMO: 0.2 Hartree
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}
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Property fields
Section titled “Property fields”| Field | Required | Example |
|---|---|---|
title | yes | energy, dipole, HOMO |
value | yes | -234.5 |
units | no | Hartree, Debye, eV |
Validation (v0.18+)
Section titled “Validation (v0.18+)”Each property line must have a : separator. Malformed entries
raise ParseError at parse time.
CML wire (v0.11+)
Section titled “CML wire (v0.11+)”Emits as <molecule> with <propertyList> of <property> children:
<molecule title="b3lyp/6-31G*"> <propertyList> <property title="energy"> <scalar units="Hartree">-234.5</scalar> </property> </propertyList></molecule>