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`
MSDFT (1): All Types of Excited States	`Files`
MSDFT (2): Core Ionizations and Excitations	`Files`
MSDFT (3): Double Excitations	`Files`
MSDFT (4): Charge Transfer Excitations	`Files`
Metadynamics for Calculating Free Energy Surface	`Files`

Keywords 

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