Input Library

Here, we collect a lot of input files for Qbics. They are used in tutorials and keyword examples. You can use them as templates for your own calculations.

Tutorials

Tutorial	Download
Density Functional Theory Calculations	Files
Semi-empirical Quantum Chemistry Methods	Files
Molecular Mechanics Calculations	Files
Geometry Optimization	Files
Standard Molecular Dynamics Simulations	Files
Transition State Search	Files
Energy Decomposition Analysis	Files
TSO-DFT (1): Excited States	Files
TSO-DFT (2): Diabatic States	Files
Molecular Dynamics Simulations with Enhanced Sampling	Files

Keywords

Keyword	Download
basinfo	Files
basis	Files
charmm	Files
eda	Files
grimmedisp	Files
md	Files
mecp	Files
mol and mol2	Files
nddo	Files
opt	Files
output	N/A
pcm	Files
pifep	Files
pseudopotential	Files
qmmm	Files
scf	Files
scfguess	Files
thermo	Files
wfn	Files
xtb	Files