Brain HPC Pyscf Casci
brain_hpc_pyscf_casci
Open in the interactive browser →
PYSCF Casci.
Preview. This tool is available but has not yet completed Paramus output verification. Treat results as provisional.
Parameters
| Name | Type | Required | Description |
|---|---|---|---|
basis |
string | no | Parameter basis |
charge |
number | no | Parameter charge |
spin |
number | no | Parameter spin |
atoms |
string | yes | Parameter atoms |
geometry |
string | yes | Parameter geometry |
n_electrons |
string | yes | Parameter n_electrons |
nelecas |
string | yes | Parameter nelecas |
ncas_elec |
number | no | Parameter ncas_elec |
n_orbitals |
string | yes | Parameter n_orbitals |
ncas |
string | yes | Parameter ncas |
norb |
number | no | Parameter norb |
Examples
PYSCF Casci
PYSCF Casci.
Prompt: “Run casci with pyscf”
brain_hpc_pyscf_casci(input=...)Usage notes
- PYSCF HPC module
- Layer 3 Docker container architecture
- GPU acceleration available where supported
atomsbasiscascichargegeometryn_electronsn_orbitalsncasncas_elecnelecasnorbpyscfspin