Table of Contents

QUILD Manual
Table of Contents
Basic philosophy
Multi-level energy expression
AddRemove method for capping atoms
Improved geometry optimization
Special cases
How to call the program
Input description
Keywords in QUILD block
CONSTR subblock in QUILD block
TSRC subblock in QUILD block
DESCRIPTION subblocks in QUILD block
REGION subblocks in QUILD block
INTERACTION subblock in QUILD block
ADDREMOVE subblock in QUILD block
Example inputfiles
Optimization with B3LYP through the post-SCF METAGGA scheme
Optimization with B3LYP as SCF functional
Geometry optimization with QM/MM treatment of water dimer
LinearTransit run for bimolecular nucleophilic reaction of F^- and CH₃Cl
Geometry optimization of pure spin state for spin-contaminated system
LinearTransit run for water dimer
References

Copyright Terms of UsePrivacy Policy