This option uses Psi4 to minimize or evaluate the energies of conformers stored in either a chemical table containing 3D structures or a molecular object with an embedded conformational stack.

To run the calculation:

1. Prepare a table of 3D conformers, for example using _confGen, or a molecular object with an embedded conformational stack.
2. For table input, ensure that hydrogen atoms are present. If using _confGen, disable the option to keep onlyheavy atoms.
3. Check that the atomic formal charges are correct.
4. Select MolMechanics/Quantum Mechanics/Minimize Evaluate Conformers from table and specify the input table or object (see different tabs at the top of the GUI dialog).
5. Choose whether to minimize the conformers or evaluate their energies only.

Each conformer is processed independently:

• Minimization optimizes the geometry of each conformer.
• Energy evaluation calculates the energy of each conformer without changing its geometry.

For a conformational stack, the results are stored back in the stack. For table input, energies are stored in the psi4_ey column.

Energies are expressed in kcal/mol, relative to the lowest-energy conformer within the stack or each group of table entries sharing the same unique SMILES.

Command-line references: minimize quantum and show energy quantum.