This Fortran code calculates resonance Raman and absorption spectra using the time-dependent wavepacket method with two excited electronic states for a molecule with up to 30 vibronically active vibrations. The ground and excited state vibrational frequencies may be different and coordinate dependence of the electronic transition moment may be included in any number of modes, but the ground and excited state normal modes are assumed to be parallel (no Duschinsky rotation). Up to three of the vibrational modes may be thermally populated in the initial state up to n = 2. It uses Mukamel's Brownian oscillator model for the solvent induced broadening in the overdamped limit. All deltas and dudqs are in ground state dimensionless coordi...
A parallel implementation of analytical time-dependent density functional theory gradients is presen...
We present an implementation of a time-dependent density functional theory (TD-DFT) linear response ...
The resonance Raman spectrum of uracil is simulated using the Herzberg–Teller short-time dynamics fo...
We present a method of modeling vibrational resonance Raman scattering (RRS) spectra of isolated and...
Ultrafast reactions activated by light absorption are governed by multidimensional excited-state (ES...
The aim of this dissertation is to describe how Raman spectroscopies can be used to track photoiniti...
In this paper we present two computational strategies to simulate resonance Raman spectra of sol- va...
A time-dependent quantum mechanical (TDQM) method of wavepacket propagation in computing resonance R...
Vibrational motions in electronically excited states can be observed either by time and frequency re...
Author Institution: Department of Physics, Simon Fraser University BurnabyResonance Raman excitation...
A time-dependent quantum mechanical (TDQM) method of wavepacket propagation in computing resonance R...
Intervalence electron transfer spectra in mixed-valence molecules are frequently modeled by an inter...
We present an effective time-independent implementation to model vibrational resonance Raman (RR) sp...
Photophysical and photochemical processes are ruled by the interplay between transient vibrational a...
$^{\ast}$Research supported in part by the U.S. National Science Foundation $^{1}$ J. Friedman and R...
A parallel implementation of analytical time-dependent density functional theory gradients is presen...
We present an implementation of a time-dependent density functional theory (TD-DFT) linear response ...
The resonance Raman spectrum of uracil is simulated using the Herzberg–Teller short-time dynamics fo...
We present a method of modeling vibrational resonance Raman scattering (RRS) spectra of isolated and...
Ultrafast reactions activated by light absorption are governed by multidimensional excited-state (ES...
The aim of this dissertation is to describe how Raman spectroscopies can be used to track photoiniti...
In this paper we present two computational strategies to simulate resonance Raman spectra of sol- va...
A time-dependent quantum mechanical (TDQM) method of wavepacket propagation in computing resonance R...
Vibrational motions in electronically excited states can be observed either by time and frequency re...
Author Institution: Department of Physics, Simon Fraser University BurnabyResonance Raman excitation...
A time-dependent quantum mechanical (TDQM) method of wavepacket propagation in computing resonance R...
Intervalence electron transfer spectra in mixed-valence molecules are frequently modeled by an inter...
We present an effective time-independent implementation to model vibrational resonance Raman (RR) sp...
Photophysical and photochemical processes are ruled by the interplay between transient vibrational a...
$^{\ast}$Research supported in part by the U.S. National Science Foundation $^{1}$ J. Friedman and R...
A parallel implementation of analytical time-dependent density functional theory gradients is presen...
We present an implementation of a time-dependent density functional theory (TD-DFT) linear response ...
The resonance Raman spectrum of uracil is simulated using the Herzberg–Teller short-time dynamics fo...