Brain HPC Pyscf Tddft
brain_hpc_pyscf_tddft
Open in the interactive browser →
Time-Dependent Density Functional Theory (TDDFT) calculation.
Parameters
| Name | Type | Required | Description |
|---|---|---|---|
geometry |
string | yes | Parameter geometry |
basis |
string | yes | Parameter basis |
functional |
string | yes | Parameter functional |
charge |
string | yes | Parameter charge |
spin |
string | yes | Parameter spin |
Examples
Example PySCF hpc pyscf tddft
Use for predicting electronic excitation energies, absorption spectra, and excited state properties of molecules at reasonable computational cost.
Prompt: “Calculate UV-Vis absorption spectrum of naphthalene using TDDFT”
brain_hpc_pyscf_tddft(input_data=...)Example brain_hpc_pyscf_tddft_documentation
Documentation
Prompt: “Run documentation using pyscf”
Example brain_hpc_pyscf_tddft_examples
Examples
Prompt: “Run examples using pyscf”
Example brain_hpc_pyscf_tddft_usage_guide
Usage Guide
Prompt: “Run usage guide using pyscf”
Usage notes
- PySCF HPC module
- Layer 3 Docker container architecture
- GPU acceleration available where supported
- BRAIN Platform API: hpc.pyscf.tddft.documentation
- Requires active BRAIN connection
- BRAIN Platform API: hpc.pyscf.tddft.examples
- BRAIN Platform API: hpc.pyscf.tddft.usage_guide
DMRGDensityExampleHOMOLUMOPySCFPython QCbandgapbasiscalculationcalculationschargeelectron densityfunctionalgeometrymolecular orbitalperiodic DFTpyscfquantum chemistryspintddftusage_guidewavefunction