NEWTON-X

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NEWTON-X
A package for Newtonian dynamics close to the crossing seam

Capabilities

Excited-state adiabatic dynamics
Dynamics on one (ground or excited state) Born-Oppenheimer surface.

Nonadiabatic dynamics
Dynamics on multiple Born-Oppenheimer surfaces using the Tully's fewest-switches surface hopping approach at MRCI, MCSCF, and TD-DFT levels. 

Direct (on-the-fly) dynamics
Energies, gradients and non-adiabatic couplings are computed at each time step. It is not necessary to have pre-computed potential energy surfaces.

UV/Vis spectrum
Semiclassical simulation of absorption cross section (electronic spectra).

Making life easy
User-friendly input via nxinp program.
Management of multiple trajectories.
Outputs for graphical programs.
Tools for statistical analysis of results.

Interfaces
NX is interfaced to sevral quantum chemical packages, including  COLUMBUS, TURBOMOLE, DFTB, GAUSSIAN and others. QM/MM surface-hopping dynamics simulations using TURBOMOLE or COLUMBUS for the QM part and TINKER for the MM part is available. NX can be easily extended to interface other quantum chemistry programs and to use analytical models as well.

 

 

 

Initial conditions / Spectrum

Dynamics

 

Program

 

Version

 

Method

 

Frequency reading

Spectrum simulation

Adiabatic

 

Nonadiabatic

(surface hopping)

 

 

 

 

 

 

NAC

CIO

LD

Columbus

5.9

MRCI / MCSCF

 

 

 

 

 

 

 

7

MRCI / MCSCF

 

 

 

 

 

 

Turbomole

 

TD-DFT

 

 

 

 

 

 

 

 

CC2 / ADC(2)

 

 

 

 

 

 

Dftb

 

TD-DFTB

 

 

 

 

 

 

Gaussian

03

CASSCF

 

 

 

 

 

 

Tinker

 

MM

 

 

 

 

 

 

Dft-mrci

 

DFT-MRCI

 

 

 

 

 

 

Molden

 

-

 

 

 

 

 

 

Analytical

 

User defined

 

 

 

 

 

 

 Available features
NAC – Based on nonadiabatic coupling vectors.
CIO – Based on wavefunction overlaps.
LD – Based on local diabatization.

 

References and Examples

The NEWTON-X program
M. Barbatti, G. Granucci, M. Persico, M. Ruckenbauer, M. Vazdar, M. Eckert-Maksic and H. Lischka, J. Photochem. Photobio. A 190, 288 (2007)
doi:10.1016/j.jphotochem.2006.12.008

Electronic spectrum simulations
M. Barbatti, A. J. A. Aquino, and H. Lischka, PCCP 12, 4959 (2010).
doi:10.1039/B924956G

QM/MM surface hopping simulations
M. Ruckenbauer, M. Barbatti, T. Muller, and H. Lischka, J. Phys. Chem. A 114, 6757 (2010)
doi:10.1021/jp103101t

Surface hopping with wavefunction overlap method
J. Pittner, H. Lischka, and M. Barbatti, Chem. Phys. 356, 147 (2009).
doi:10.1016/j.chemphys.2008.10.013

Review of applications
M. Barbatti, M. Ruckenbauer, J. J. Szymczak, A. J. A. Aquino, and H. Lischka, PCCP 10, 482 (2008).
doi:10.1039/b709315m

Review of methods
M. Barbatti, WIREs: Comp. Mol. Sci. 1, 620 (2011).
doi:10.1002/wcms.64 

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