Uğur Bozkaya Araştırma Grubu
PSI4
Cover Art
TÜBA-GEBİP
TÜBA-GEBİP
Coupled-Cluster (CC)
Water Clusters
Cation-Pi Interactions
Parlar Vakfı
Beytepe
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