DFT / Quantum Chemistry

Build a correct ORCA or Gaussian input file, then run it on your own resources.

Molecule

Drop files or browse

.xyz, .pdb, .mol, .sdf - or paste coordinates below

One atom per line: element, then x y z in Ångström. Hydrogens are not added automatically - the structure is used exactly as given, since inventing them would change the electron count and therefore the charge and multiplicity you set.

Calculation

Program

Job type

Method

Basis set

Solvent

Charge

Multiplicity

10 electrons - consistent with multiplicity 1.

Cores

Memory / core (MB)

Title

Structure

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These are the exact coordinates written into the input file - edit the geometry and the view follows.

ORCA input (.inp)

Set your options, then generate.

SimLab generates the input file; it does not run the calculation. Run it on your own resources, or on SimLab Compute.