Brain HPC Mopac Thermochemistry
brain_hpc_mopac_thermochemistry
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Calculate MOPAC thermochemistry
Parameters
| Name | Type | Required | Description |
|---|---|---|---|
xyz |
string | yes | Molecular geometry in XYZ format (element x y z per line) |
method |
string | no | Computational method (e.g., "HF", "B3LYP", "MP2", "CCSD") |
Examples
MOPAC Thermochemistry
Using MOPAC to perform thermochemistry calculation
Prompt: “Use mopac to thermochemistry”
Thermochemistrymopacxyz