Computation

an archive of posts with this tag

Jan 21, 2025 A New 3D NICS Method Based on ESP Mapping
Feb 12, 2024 Gaussian 16 Calculation Task Continuation
Dec 29, 2023 py.Aroma Version 4 Update
Nov 09, 2023 Analyze Intermolecular Interactions by SAPT
Sep 30, 2023 Computing Charge Transfer Rate Based on Marcus Theory Using Gaussian
Aug 01, 2023 Hartree-Fock Exchange of DFT Functionals
Apr 28, 2023 Natural Transition Orbitals (NTO) Analysis
May 13, 2022 MEMO: Install Gaussian and GaussView on Linux Machine
Apr 27, 2022 Evaluating Dissected NICS with NBO Program
Apr 06, 2022 Install Dalton on Linux Machine
Feb 17, 2022 Calculation of Solvation Free Energy
Sep 12, 2021 gauMonitor v3.0.0 Update
Sep 03, 2021 NMR Prediction with Scaling Factors
Sep 02, 2021 Manual for Calculating NICS with NBO Program
Aug 28, 2021 pyAroma: A Multifunction Aromaticity Analyser
Aug 25, 2021 Install Gaussian 16 on a Mac
Jul 02, 2021 Install ORCA 5 on Linux Machine
Jun 25, 2021 MEMO: Simulation of EPR Spectrum with EasySpin
Jun 22, 2021 Methods to Solve the SCF not Converged
Jun 13, 2021 Prepare Supporting Information with CSIgen
Jun 12, 2021 3D-ICSS Analyses with ICSSgen3D and ICSScub3D
Jun 06, 2021 Gaussian Common Errors and Solutions
Jun 05, 2021 Visualization of Aromaticity: GIMIC
Jun 05, 2021 Visualization of Aromaticity: AICD
Jun 03, 2021 NICS Analyses with NICSgen
Jun 03, 2021 HOMA Calculation with HOMAcalc
Jun 02, 2021 Diradical Character Calculation
May 30, 2021 2D-ICSS Analyses with ICSSgen and ICSScsv
May 27, 2021 EPR Prediction with ORCA Program
Apr 19, 2021 Plot Odd Electron Density