WolframChemistry/QuantumChemistry

WolframChemistry`QuantumChemistry`

OptimizeMoleculeGeometry

OptimizeMoleculeGeometry [mol]
	finds a set of 3D coordinates for mol which minimizes the electronic energy.

OptimizeMoleculeGeometry [mol,modelChemistry]
	uses the specified model chemistry to compute the electronic energy.

Details and Options

Examples

(1)

Basic Examples

(1)

In[1]:=

mol1=MoleculeModify[Molecule["water"],{"SetBondLength",{1,2}Quantity[2,"Angstroms"]}]

Out[1]=

Molecule

Formula:

H

2

O

Atoms: 3 Bonds: 2



In[2]:=

mol2=

OptimizeMoleculeGeometry

[mol1]["ResultMolecule"]

Out[2]=

Molecule

Formula:

H

2

O

Atoms: 3 Bonds: 2



In[3]:=

MoleculePlot3D/@{mol1,mol2}

Out[3]=



,



""