Quild Manual 2019¶
QUILD (Quantum-regions Interconnected by Local Descriptions) enables calculations for multi-level approaches.
Table of Contents:
- QUantum-regions Interconnected by Local Descriptions
- What’s new in the 2018 version
- What’s new in the 2017 version
- 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 Td symmetry for geometry and C2v 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 CH3 Cl
- Geometry optimization of pure spin state for spin-contaminated system
- LinearTransit run for water dimer
- Interface to the AMS driver
- Required Citations
- References