Research

Perturbation Theory

Development and efficient implementations of perturbation theory methods with density-fitting (DF) and Cholesky decomposition (CD) approximations.

Coupled-Cluster

Development and efficient implementations of coupled-cluster methods with density-fitting (DF) and Cholesky decomposition (CD) approximations.

Analytical Gradients

Development and efficient implementations of analytic energy gradients for conventional and density-fitted post-HF methods.

Orbital-Optimized Methods

Development and efficient implementations of orbital-optimized (OO) methods with density-fitting (DF) and Cholesky decomposition (CD) approximations.

Psi4

Development of open source quantum chemistry package Psi4.

Applications

  • Water clusters
  • Noncovalent interactions
  • Organic reaction mechanism
  • Transition metal compounds

 

 

 

Hacettepe University Chemistry Department
06800 Beytepe Ankara, TURKEY