GFN2-xTBAn Accurate and Broadly Parametrized
Self-Consistent Tight-Binding Quantum Chemical Method with Multipole
Electrostatics and Density-Dependent Dispersion Contributions
Version 4 2019-02-23, 00:44
Version 3 2019-02-12, 11:13
Version 2 2019-02-11, 22:30
Version 1 2019-02-08, 23:15
Posted on 2019-02-23 - 00:44
An
extended semiempirical tight-binding model is presented, which
is primarily designed for the fast calculation of structures and noncovalent
interaction energies for molecular systems with roughly 1000 atoms.
The essential novelty in this so-called GFN2-xTB method is the inclusion
of anisotropic second order density fluctuation effects via short-range
damped interactions of cumulative atomic multipole moments. Without
noticeable increase in the computational demands, this results in
a less empirical and overall more physically sound method, which does
not require any classical halogen or hydrogen bonding corrections
and which relies solely on global and element-specific parameters
(available up to radon, Z = 86). Moreover, the atomic
partial charge dependent D4 London dispersion model is incorporated
self-consistently, which can be naturally obtained in a tight-binding
picture from second order density fluctuations. Fully analytical and
numerically precise gradients (nuclear forces) are implemented. The
accuracy of the method is benchmarked for a wide variety of systems
and compared with other semiempirical methods. Along with excellent
performance for the “target” properties, we also find
lower errors for “off-target” properties such as barrier
heights and molecular dipole moments. High computational efficiency
along with the improved physics compared to its precursor GFN-xTB
makes this method well-suited to explore the conformational space
of molecular systems. Significant improvements are furthermore observed
for various benchmark sets, which are prototypical for biomolecular
systems in aqueous solution.
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Bannwarth, Christoph; Ehlert, Sebastian; Grimme, Stefan (2019). GFN2-xTBAn Accurate and Broadly Parametrized
Self-Consistent Tight-Binding Quantum Chemical Method with Multipole
Electrostatics and Density-Dependent Dispersion Contributions. ACS Publications. Collection. https://doi.org/10.1021/acs.jctc.8b01176
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AUTHORS (3)
CB
Christoph Bannwarth
SE
Sebastian Ehlert
SG
Stefan Grimme
KEYWORDS
barrier heightsbiomolecular systemsSignificant improvementsMultipole ElectrostaticsGFN 2-xTBtight-binding modelorder density fluctuation effectselement-specific parametersD 4 London dispersion modelnoncovalent interaction energiesprecursor GFN-xTB1000 atomsmultipole momentstight-binding pictureDensity-Dependent Dispersion Contributionsbenchmark setsGFN 2-xTB methodParametrized Self-Consistent Tight-Binding Quantum Chemical Methodsound methodorder density fluctuations