Contents QUILD Manual
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 CH
3
Cl
.. Geometry optimization of pure spin state for spin-contaminated system
.. LinearTransit run for water dimer
References
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
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Terms of Use
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