Other Useful Software - ProkopHapala/FireCore GitHub Wiki

Semiemperical Quantum Cemistry

• SCINE - Sparrow
  • Ultra-fast semi-empirical quantum chemistry for high-throughput computational campaigns with Sparrow
  • SCINE - ReaDuct - SCINE ReaDuct is a command-line tool that allows you to carry out
    • single point calculations,
    • bond order calculations,
    • Hessian calculations,
    • structure optimizations,
    • single-ended transition state searches,
    • double-ended B-Spline transition state searches,
    • intrinsic reaction coordinate (IRC) calculations,
    • artificial force induced reaction (AFIR) calculations, and
    • Newton trajectory scans searching for transition state guesses.
• PYSEQM PyTORCH based Semiemperical Quantum Mechanics)
• Semiempirical Quantum Chemical Calculations Accelerated on a Hybrid Multicore CPU–GPU Computing Platform
• GPU Linear Algebra Libraries and GPGPU Programming for Accelerating MOPAC Semiempirical Quantum Chemistry Calculations
• Graphics Processing Unit-Accelerated Semiempirical Born Oppenheimer Molecular Dynamics Using PyTorch
• DFTB+, a software package for efficient approximate density functional theory based atomistic simulations

Jmol Cheat-sheet

Startup settings:

make ~/home/bin/Jmol.defaults

color measure black
background white
set perspectiveDepth OFF
set measurementUnits ANGSTROMS
label %a
set showAxes TRUE

make ~/home/bin/jmol_

#bin/bash
jmol -script ~/bin/Jmol.default $1

Other usefull commands:

label %P     # display charges