Ab Initio Quantum Chemistry Methods

Ab initio quantum chemistry methods are computational chemistry methods based on quantum chemistry. Ab initio quantum chemistry methods attempt to solve the electronic Schrödinger equation given the positions of the nuclei and the number of electrons in order to yield useful information such as electron densities, energies and other properties of the system.  

Overall solutions

Methods Classifications
Hartree–Fock methods Hartree–Fock methods
Hartree–Fock (HF)
Restricted open-shell Hartree–Fock (ROHF)
Unrestricted Hartree–Fock (UHF) Post-Hartree–Fock methods
Moller–Plesset perturbation theory (MPn)
Configuration interaction (CI)
Post-Hartree–Fock methods
Coupled cluster (CC)
Quadratic configuration interaction (QCI)
Multi-reference methods Multi-configurational self-consistent field (MCSCF including CASSCF and RASSCF)
Multi-reference configuration interaction (MRCI)
n-electron valence state perturbation theory (NEVPT)
Complete active space perturbation theory (CASPTn)
State universal multi-reference coupled-cluster theory (SUMR-CC)

Method in details

Ab Initio Quantum Chemistry Methods

  • Hartree–Fock and post-Hartree–Fock methods

The simplest type of ab initio electronic structure calculation is the Hartree–Fock (HF) scheme, in which the instantaneous Coulombic electron-electron repulsion is not specifically taken into account. Only its average effect (mean field) is included in the calculation.

  • Valence bond methods

Valence bond (VB) methods are generally ab initio although some semi-empirical versions have been proposed. Current VB approaches are:
Generalized valence bond (GVB)
Modern valence bond theory (MVBT)

  • Quantum Monte Carlo methods

A method that avoids making the variational overestimation of HF in the first place is Quantum Monte Carlo (QMC), in its variational, diffusion, and Green's function forms.

Our services

Project name Ab Initio Quantum Chemistry Methods
Samples requirements Our Ab initio quantum chemistry methods requires you to provide specific requirements.
Detection cycle Decide according to your needs.
Service including We provide you with raw data and analysis service.
Price Inquiry

ComputaBio can offer you but not limited to:

ComputaBio' Ab initio quantum chemistry methods can significantly reduce the cost of later experiments. Ab Initio Quantum Chemistry Methods is a personalized and customized innovative scientific research service. Each project needs to be evaluated before the corresponding analysis plan and price can be determined. If you want to know more about service prices or technical details, please feel free to contact us.

* It should be noted that our service is only used for research, not for clinical use.


  • Verification code


© 2007-2021 ComputaBio. All rights reserved.