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