Table of Contents
QUantum-regions Interconnected by Local Descriptions
What's new in the 2009.01 version
GUI-support
Symmetry within QUILD
More QM programs
Frequency calculations for QM, MM and multi-level QM/QM and QM/MM schemes
Spin-contamination correction per region
Improved TransitionState (TS) search
Simplified and more detailed output
Improved generation of primitive coordinates
Frozen coordinates versus constraints
Numerical gradients per region
Basic philosophy
Multi-level energy expression
AddRemove method for capping atoms
Improved geometry optimization
Special cases
How to call the program
Input description
Relevant Keywords in QUILD block
CONSTR subblock in QUILD block
FROZEN subblock in QUILD block
SYMROT subblock in QUILD block
TSRC subblock in QUILD block
REGION subblocks in QUILD block
ADDREMOVE subblock in QUILD block
DESCRIPTION subblocks in QUILD block
Numerical versus analytical Hessians for multi-level vibrational frequencies
Use of a GENERIC description for use with user-provided QM-program
Spin-contamination correction per region
INTERACTIONS subblock in QUILD block
INLINE options in the QUILD block
Example inputfiles
Vibrational frequencies for multi-level QM/QM scheme
Symmetry rotation with T_d symmetry for geometry and C_2v for orbitals
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

85.10.201.17

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