Single Point Energy
GPU-accelerated density functional theory methods using Gaussian orbital basis sets.
Features:
- Density functional approximations including LDA, GGA, Meta-GGA, hybrid (full exchange and range-separated exchange).
- Empirical and non-local dispersion corrections available.
- Support for basis sets with arbitrary angular momentum.
- Support for effective core potentials.
- Continuum solvent available via PCM.
- Excited state calculations possible with time-dependent density functional theory.
Geometry Optimization
Locate equilibrium geometries of molecules in their ground or excited states.
Did you know?
- Analytic gradients are available for all methods.
- Many types of constraints are supported.
- Input structure doesn't need to satisfy constraints.
Method:
Locate equilibrium geometries of molecules in their ground or excited states.
Outputs:
- Equilibrium structure subject to any specified constraints.
Types of questions you can answer:
- What shape is the molecule?
Conformer Search
Find the energies of all low-lying equilibrium structures.
Did you know?
- Multiple input formats supported including SMILES strings.
- Highly customizable range of filters including density functionals, molecular mechanics, and machine learned force fields.
Method:
Molecular mechanics and neural network potentials for initial screening of conformers. DFT optimization and single points for accurate final energies and structures.
Outputs:
- Equilibrium structures for each conformer.
- Relative energies and Boltzmann populations.
Types of questions you can answer:
- Find distribution of effective molecule shapes and corresponding energies.
Torsion scan
Compute the potential energy of rotations about bonds in molecules.
Did you know?
- Bond selection is available through our GUI.
- Calculation of the torsional potential is automatically parallelized over many GPUs.
Method:
A series of constrained optimizations is performed using DFT to obtain the torsional potential.
Outputs:
- Potential energy curve along the torsion.
- Optimized geometries at each value of the torsion.
Types of questions you can answer:
- Find active conformation of molecules.
- Quantify rates of interconversion between conformers.
F-SAPT
Computes the interaction energy between noncovalently bonded molecules, provides a decomposition of that interaction into physically meaningful components (i.e. electrostatics, dispersion, etc.) and allows the interaction to be partitioned into fragment-pair contributions.
Did you know?
- The setup of F-SAPT calculations of protein-ligand complexes has been automated.
- You can compare two F-SAPT results on similar complexes. E.g. Two similar ligands interacting with the same target.
Method:
The interaction energy is computed using symmetry-adapted perturbation theory (SAPT) and allows the functional group SAPT (F-SAPT) partitioning to be applied.
Outputs:
- Interaction energy of a nonbonded complex.
- Physical contributions to the interaction energy: electrostatics, exchange (steric repulsion), induction (polarization) and dispersion components.
- A partition of the interaction components into user defined fragment pairwise contributions.
Types of questions you can answer:
- Why is a particular interaction favorable or unfavorable? What is the physical origin of that interaction?
- What pairwise interactions are favorable and unfavorable? Why?
- How do two molecules differ in how they interact with the same target?
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Interaction energy
Compute the interaction energy between two non-bonded molecules.
Did you know?
- Basis set superposition error is automatically removed.
- Highly accurate results can be obtained with the ωB97M-V functional.
Method:
Interaction energies are computed using the Boys-Bernardi counterpoise correction.
Outputs:
- Interaction energy of a non-covalent dimer.
- Quantification of the basis set superposition error in that interaction energy.
Types of questions you can answer:
- Quantify the strength of interactions within non-bonded complexes.
- Test the effect of chemical substitutions on non-bonded interactions.
Transition State Optimization
Locate transition state structures.
Transition state optimization is available through the following workflows:
- Transition State Optimization: Starts from a user-supplied guess of the transition state geometry.
- Reactant-Product Transition State Optimization: Starts from user-supplied guesses of the reactant and product geometries.
Did you know?
- A secondary lower level of theory can be selected by the user to accelerate the calculation.
- Vibrational frequencies can be calculated at the optimized transition state.
- A transition state optimization can be started from the reactant and product geometries.
- A single structure guess can also be obtained from the reaction path tool.
Method:
Transition state is optimized by partitioned rational function optimization using an exact eigenvector following algorithm.
Outputs:
- Energy and geometry of the transition state.
- (Optionally) Vibrational frequencies at the transition state.
Types of questions you can answer:
- Find energetic barriers to chemical reactions.
- Compute reaction rate constants.
- Identify chemical reaction mechanisms.
Reaction Path Optimization
Identify the minimum energy path connecting reactants and products.
Did you know?
- Optimization of the endpoints can be performed as part of this workflow.
- Interpolation of the reaction path is performed automatically.
- The result of a reaction path optimization can be used to initiate a transition state optimization.
Method:
The nudged elastic band (NEB) method is used to define the reaction path. NEB force constants are adjustable to provide increased resolution near the transition state.
Outputs:
- Reaction energy and barriers.
- Approximate transition state geometry.
- Optimized structures along the path.
Types of questions you can answer:
- Find reaction energies and energetic barriers to chemical reactions.
- Compute reaction rate constants.
- Identify chemical reaction mechanisms.
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