Platform · DFT Engine
DFT-accurate electronic structure — not approximate, not ML-interpolated
Actual density functional theory calculations at B3LYP/6-311G++ and beyond. Parallelized across cloud GPU/CPU clusters with automatic job management and convergence monitoring.
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Supported Functionals & Basis Sets
Production-grade DFT method coverage
Hybrid Functionals
- B3LYP / B3LYP-D3 / B3LYP-D4
- ωB97X-D / ωB97X-D3
- PBE0 / PBE0-D3
- M06-2X
- HSE06 (for periodic systems)
Basis Sets
- STO-3G, 3-21G (screening)
- 6-31G*, 6-31G** (standard)
- 6-311G++, 6-311+G(d,p)
- cc-pVDZ, cc-pVTZ
- aug-cc-pVTZ (high accuracy)
Solvation Models
- PCM (Polarizable Continuum)
- SMD (Solvation Model D)
- COSMO, COSMO-RS
- Explicit solvent layers (QM/MM)
Python API
Submit DFT jobs programmatically
The Qchemvyx Python SDK wraps the REST API with typed methods for common workflows. Submit individual jobs, batch jobs, and poll for results — all from your existing Jupyter notebooks or pipeline scripts.
View API Reference →
submit_dft.py
# Qchemvyx Python SDK
from qchemvyx import Client
client = Client(api_key="qcvx_...")
job = client.dft.submit(
smiles="C1=CC=CC=C1",
functional="B3LYP-D4",
basis_set="6-311G++",
solvent="acetonitrile",
)
result = job.wait()
print(result.gibbs_free_energy)
# → -234.7823 EhRun your first B3LYP calculation today
Request access and our team will configure your first DFT workflow within 48 hours.