Required citations

General references

When you publish results in the scientific literature that were obtained through the AMS driver program, you are required to include a reference to the program package with the appropriate release number:

AMS 2021.1, SCM, Theoretical Chemistry, Vrije Universiteit, Amsterdam, The Netherlands, http://www.scm.com. Optionally, you may add the following list of authors and contributors: R. Rüger, M. Franchini, T. Trnka, A. Yakovlev, E. van Lenthe, P. Philipsen, T. van Vuren, B. Klumpers, T. Soini

The engine used for a particular calculation might require you to include other references. Please refer to the specific engine manuals for required citations.

In addition to these general references, certain AMS features require additional citations, in case you have used them. An overview of these is given in the Feature references section below.

Note

If you have used a modified (by yourself, for instance) version of the code, you should mention in the citation that a modified version has been used.

Feature references

Frequencies, IR Intensities, Raman, VCD

Mode tracking

M. Reiher, J. Neugebauer, A mode-selective quantum chemical method for tracking molecular vibrations applied to functionalized carbon nanotubes, Journal of Chemical Physics 118, 1634 (2003)

M. Reiher, J. Neugebauer, Convergence characteristics and efficiency of mode-tracking calculations on pre-selected molecular vibrations, Physical Chemistry Chemical Physics 6, 4621 (2004)

C. Herrmann, M. Reiher, J. Neugebauer, Finding a needle in a haystack: direct determination of vibrational signatures in complex systems, New Journal of Chemistry 31, 818 (2007)

Mode tracking based on intensities

M. Reiher, J. Neugebauer, A mode-selective quantum chemical method for tracking molecular vibrations applied to functionalized carbon nanotubes, Journal of Chemical Physics 118, 1634 (2003)

S. Luber, J. Neugebauer, M. Reiher, Intensity tracking for theoretical infrared spectroscopy of large molecules, Journal of Chemical Physics 130, 064105 (2009)

Mode refinement
T.Q. Teodoro, M.A.J. Koenis, S.E. Galembeck, V.P. Nicu, W.J. Buma, L. Visscher, A frequency range selection method for vibrational spectra, J. Phys. Chem. Lett., 9 (23), 6878 (2018)
Mobile Block Hessian (MBH)
A. Ghysels, D. Van Neck, V. Van Speybroeck, T. Verstraelen and M. Waroquier, Vibrational Modes in partially optimized molecular systems Journal of Chemical Physics 126, 224102 (2007)
Raman scattering
S.J.A. van Gisbergen, J.G. Snijders and E.J. Baerends, Application of time-dependent density functional response theory to Raman scattering, Chemical Physics Letters 259, 599 (1996)
Resonance Raman: excited-state finite lifetime
L. Jensen, L. Zhao, J. Autschbach and G.C. Schatz, Theory and method for calculating resonance Raman scattering from resonance polarizability derivatives, Journal of Chemical Physics 123, 174110 (2005)
Resonance Raman: excited-state gradient
J. Neugebauer, E.J. Baerends, E. Efremov, F. Ariese and C. Gooijer, Combined Theoretical and Experimental Deep-UV Resonance Raman Studies of Substituted Pyrenes, Journal of Physical Chemistry A 109, 2100 (2005)
VROA: (Resonance) vibrational Raman optical activity
L. Jensen, J. Autschbach, M. Krykunov, and G.C. Schatz, Resonance vibrational Raman optical activity: A time-dependent density functional theory approach, Journal of Chemical Physics 127, 134101 (2007)
Vibrational Circular Dichroism (VCD)
V.P. Nicu J. Neugebauer S.K. Wolff and E.J. Baerends, A vibrational circular dichroism implementation within a Slater-type-orbital based density functional framework and its application to hexa- and hepta-helicenes, Theoretical Chemical Accounts 119, 245 (2008)
VCD analysis: VCDtools

V.P. Nicu, J. Neugebauer and E.J. Baerends, Effects of Complex Formation on Vibrational Circular Dichroism Spectra, Journal of Physical Chemistry A 112, 6978 (2008)

M.A.J. Koenis, O. Visser, L. Visscher, W.J. Buma, V.P. Nicu, GUI Implementation of VCDtools, A Program to Analyze Computed Vibrational Circular Dichroism Spectra, J. Chem. Inf. Model 60, 259 (2020)

V.P. Nicu, Revisiting an old concept: the coupled oscillator model for VCD. Part 1: the generalised coupled oscillator mechanism and its intrinsic connection to the strength of VCD signals, Physical Chemistry Chemical Physics 18, 21202 (2016).

Franck-Condon factors
J.S. Seldenthuis, H.S.J. van der Zant, M.A. Ratner and J.M. Thijssen, Vibrational Excitations in Weakly Coupled Single-Molecule Junctions: A Computational Analysis, ACS Nano 2, 1445 (2008)

PES Exploration

Samuel T Chill, Matthew Welborn, Rye Terrell, Liang Zhang, Jean-Claude Berthet, Andreas Pedersen, Hannes Jónsson and Graeme Henkelman EON: software for long time simulations of atomic scale systems, Modelling Simul. Mater. Sci. Eng. 22 055002 (2014)

External programs and Libraries

Click here for the list of programs and/or libraries used in the AMS package. On some platforms optimized libraries have been used and/or vendor specific MPI implementations.