CompChem Techniques

CompChem Techniques

• Energy Units and Conversion using FORTRAN — Jul 24, 2018
• Gaussian: BSSE calculation — Mar 31, 2018
• Gaussian: Calculate Single-Point Energy using SAC-CI method — Jun 29, 2015
• Gaussian: Extract XYZ Coordinate from Output file — Apr 2, 2018
• Gaussian: Finding the Transition State of Chemical Reaction — Apr 4, 2016
• Gaussian: How to Compute Bond Energy and Bond Order using NBO — Apr 1, 2018
• Gaussian: Start to Practice Computational Chemistry — May 24, 2018
• LAMMPS: Strategy for Molecular Dynamics Simulation — Sep 12, 2018
• Molpro: Calculate Stationary Energy — Jun 29, 2015
• Constrained DFT module — Jan 22, 2017
• ORCA: DLPNO-CCSD(T) Calculation — Jan 31, 2019
• ORCA: Get Started with ORCA — Feb 1, 2019