Quild Manual 2019

QUILD (Quantum-regions Interconnected by Local Descriptions) enables calculations for multi-level approaches.

Warning

QUILD and this manual have not been updated since the 2019 release of the Amsterdam Modeling Suite. Many examples from this manual will likely not work in AMS2020 or later, where ADF has been integrated into the AMS driver. Some of the functionality of QUILD can be achieved using the new Hybrid Engine which has been added in AMS2020.

• (PDF) Quild Manual

Table of Contents:

• QUantum-regions Interconnected by Local Descriptions
• What’s new in the 2018 version
• What’s new in the 2017 version
  • Anti-ferromagnetic coupling
  • Upscaling low frequencies in Gibbs free energy
  • Bug fix
• 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 CH₃ Cl
  • Geometry optimization of pure spin state for spin-contaminated system
  • LinearTransit run for water dimer
  • Interface to the AMS driver
• Required Citations
  • External programs and Libraries
• References