Computational Chemistry

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
• NWChem: Constrained DFT module — Jan 22, 2017
• ORCA: DLPNO-CCSD(T) Calculation — Jan 31, 2019
• ORCA: Get Started with ORCA — Feb 1, 2019

Molecular Visualizations

• Gaussview: Creating Electron density on Electrostatic Potential — Apr 3, 2018
• gOpenmol: Visualization of Electron Density & PES — Dec 23, 2017
• VMD: Render High Resolution Image of Isodensity Surface with Electrostatic Potential — Apr 24, 2018
• VMD: Render image using Tachyon Renderer — Jul 15, 2017

Tips and Tricks

• GAMESS: Quick Run with MPI method — Oct 12, 2018
• Gaussian: Make Energy Convergence in Optimization Easy ! — Jun 30, 2015
• Gaussian: Use B3LYP-VWN5 instead of B3LYP-VWN3 — Apr 4, 2017
• Partial Recompile NWChem — Nov 12, 2018
• Post-HF: How to Select Active Space Orbital and Active Electron for Post-HF — Dec 7, 2016
• Q-Chem: How to run Q-Chem without "$QC/bin/qchem" script — May 21, 2018

You Might Don't Know

• What is NVE, NVT, and NPT ? — May 23, 2018
• What do you guys do when you're waiting for an experiment to finish ? — Sep 5, 2018
• Why all Quantum Chemistry programs use "Atomic Units" ? — May 30, 2018
• Why do Different Quantum Chemistry Programs give Different Results ? — Apr 30, 2018

Program Installations

• Installation of AMBER — May 23, 2018
• Installation of DALTON 2016 (& 2017) — May 25, 2018
• Installation of GAMESS — May 20, 2018
• Installation of GAMESS for OpenMP and MPI protocols — July 09, 2018
• Installation of GROMACS 2016 via yum — May 23, 2018
• Installation of GROMACS 4.x and FFTW3 — May 23, 2018
• Installation of LAMMPS for RHEL and CentOS — May 23, 2018
• Installation of LAMMPS on Intel Xeon Cluster — Jul 16, 2018
• Installation of LAMMPS with GPU package— Jul 19, 2018
• Installation of Molden — May 26, 2018
• Installation of NWChem on RHEL & CentOS — Dec 9, 2016
• Installation of NWChem on RHEL & CentOS: Error and Solution — Dec 1, 2018
• Installation of ORCA — Nov 25, 2016

Test and Benchmarks

• Gaussian: Benchmark of G16 and Nvidia Tesla P100 GPU Acceleration — June 14, 2018
• Gaussian: Benchmark of G16 running on Intel Xeon Gold 6148 — June 09, 2018
• LAMMPS: Benchmark of DPD Simulation on CentOS — May 31, 2018
• NWChem: Benchmark of DFT Calculation running on Ryzen Threadripper — Jun 2, 2018
• NWChem: Benchmark of Integral Evaluation Approaches — Apr 1, 2018
• NWChem: Benchmark of MPI Parallelization Efficiency for DFT calculation — Jun 10, 2018
• NWChem: Test for CCSD(T) & CCSD[T] calculation running on GeForce GTX 1050 Ti — Jun 4, 2018