Product Capabilities

This page has more technical details on the various job types currently available in our platform. Read below for additional details on specific job types, example outputs, and supported basis sets.

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?

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?​​

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 States: 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.

Electronic Structure Methods and Basis Sets

Supported Basis Sets

Promethium supports the use of Gaussian orbital basis sets including, Dunning, Karlsruhe, and Pople basis sets. Other popular basis sets are also available within Promethium.
Missing a desired basis set or your favorite density functional?
Let us know and we'll add it!
Supported Electronic Structure Methods
Range-separated hybrid meta-GGA functionals with non-local correlation are available, including:
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ωB97X-V
TPSSh
OPBE
OLYP
M06-HF
M06-2X
M06
B97
ωB97-D3
ωB97X
ωB97M-V
ωB97
TPSS
SVWN5
SCAN
S
PBE0
PBE
M06L
M052X
M05
LC-ωPBE08
LC-ωPBE
LC-BOP
HF-3c
HF
BLYP
B97-3c
B88
B3LYP5
B3LYP
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