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Psi4 — Vecura

Psi4

Psi4 is an open-source suite of ab initio quantum chemistry programs for efficient, high-accuracy simulations of molecular properties.

Job Name

Molecule*

Method*

Basis Set*

Property Type*

Derivative Type*

Irreducible Representation

Return Wavefunction

Return the wavefunction object alongside the scalar result.

Memory (GB)

GB

Threads

Configure input settings on the left, then click "Run"