Jove
Visualize
Contact Us
JoVE
x logofacebook logolinkedin logoyoutube logo
ABOUT JoVE
OverviewLeadershipBlogJoVE Help Center
AUTHORS
Publishing ProcessEditorial BoardScope & PoliciesPeer ReviewFAQSubmit
LIBRARIANS
TestimonialsSubscriptionsAccessResourcesLibrary Advisory BoardFAQ
RESEARCH
JoVE JournalMethods CollectionsJoVE Encyclopedia of ExperimentsArchive
EDUCATION
JoVE CoreJoVE BusinessJoVE Science EducationJoVE Lab ManualFaculty Resource CenterFaculty Site
Terms & Conditions of Use
Privacy Policy
Policies

Related Concept Videos

Linear Approximation in Frequency Domain01:26

Linear Approximation in Frequency Domain

146
Linear systems are characterized by two main properties: superposition and homogeneity. Superposition allows the response to multiple inputs to be the sum of the responses to each individual input. Homogeneity ensures that scaling an input by a scalar results in the response being scaled by the same scalar.
In contrast, nonlinear systems do not inherently possess these properties. However, for small deviations around an operating point, a nonlinear system can often be approximated as linear....
146
Molecular Orbital Theory II03:51

Molecular Orbital Theory II

20.0K
Molecular Orbital Energy Diagrams
20.0K
Molecular Orbital Theory I02:35

Molecular Orbital Theory I

33.3K
Overview of Molecular Orbital Theory
33.3K
Properties of Enantiomers and Optical Activity02:24

Properties of Enantiomers and Optical Activity

18.3K
It is essential to understand the difference between chiral and achiral interactions and the implications thereof in optical activity and their applications. Just as our feet, which are chiral, interact uniquely with chiral objects, such as a pair of shoes, but identically with achiral socks, enantiomers of a molecule exhibit different properties only when they interact with other chiral media. An example of a significant implication from this facet is the phenomenon known as optical activity,...
18.3K
Molecular Geometry and Dipole Moments02:36

Molecular Geometry and Dipole Moments

14.8K
The VSEPR theory can be used to determine the electron pair geometries and molecular structures as follows:
14.8K
IR Spectroscopy: Hooke's Law Approximation of Molecular Vibration01:16

IR Spectroscopy: Hooke's Law Approximation of Molecular Vibration

1.8K
A covalently bonded heteronuclear diatomic molecule can be modeled as two vibrating masses connected by a spring. The vibrational frequency of the bond can be expressed using an equation derived from Hooke's law, which describes how the force applied to stretch or compress a spring is proportional to the displacement of the spring. In this case, the atoms behave like masses, and the bond acts like a spring.
According to Hooke's law, the vibrational frequency is directly proportional to...
1.8K

You might also read

Related Articles

Articles linked to this work by shared authors, journal, and citation graph.

Sort by
Same author

Tribute to Trygve Helgaker.

The journal of physical chemistry. A·2025
Same author

Time-Dependent Gaussian Basis Sets for Many-Body Systems Using Rothe's Method: A Mean-Field Study.

Journal of chemical theory and computation·2025
Same author

Rothe Time Propagation for Coupled Electronic and Rovibrational Quantum Dynamics.

The journal of physical chemistry. A·2025
Same author

Time-dependent Bivariational Principle: Theoretical Foundation for Real-Time Propagation Methods of Coupled-Cluster Type.

The journal of physical chemistry. A·2025
Same author

Configuration Weights in Coupled-Cluster Theory.

The journal of physical chemistry. A·2025
Same author

Real-Time Coupled Cluster Theory with Approximate Triples.

The journal of physical chemistry. A·2025
Same journal

Electron Alchemy with Machine-Learned Interatomic Potentials: Case Studies of Local Charge in Bond Dissociation Curves.

Journal of chemical theory and computation·2026
Same journal

Multilevel Fragmentation and Boundary Corrections for Accurate Vibrational Spectra of Large Molecules.

Journal of chemical theory and computation·2026
Same journal

Special Topics: Developments of Theoretical and Computational Chemistry Methods in Asia.

Journal of chemical theory and computation·2026
Same journal

Predicting Excited-State Energies from Ground-State Descriptors in Thermally Fluctuating π-Conjugated Molecules.

Journal of chemical theory and computation·2026
Same journal

Many-Body Theory Predictions of Positron Binding Energies in Five-Membered Heterocycles Involving N, O, S, and NH Substituents.

Journal of chemical theory and computation·2026
Same journal

<i>opt</i>-DDAP: Optimizable Density-Derived Atomic Point Charges via Automatic Differentiation.

Journal of chemical theory and computation·2026
See all related articles

Related Experiment Video

Updated: Sep 26, 2025

Fabrication and Characterization of Disordered Polymer Optical Fibers for Transverse Anderson Localization of Light
09:19

Fabrication and Characterization of Disordered Polymer Optical Fibers for Transverse Anderson Localization of Light

Published on: July 29, 2013

11.6K

Linear and Nonlinear Optical Properties from TDOMP2 Theory.

Håkon Emil Kristiansen1, Benedicte Sverdrup Ofstad1, Eirill Hauge1,2

  • 1Hylleraas Centre for Quantum Molecular Sciences, Department of Chemistry, University of Oslo, Oslo N-0315, Norway.

Journal of Chemical Theory and Computation
|April 18, 2022
PubMed
Summary
This summary is machine-generated.

We introduce real-time time-dependent orbital-optimized Møller-Plesset (TDOMP2) theory for electronic structure calculations. TDOMP2 accurately predicts molecular properties like polarizabilities, closely matching advanced TDCCSD methods.

More Related Videos

Novel Techniques for Observing Structural Dynamics of Photoresponsive Liquid Crystals
10:35

Novel Techniques for Observing Structural Dynamics of Photoresponsive Liquid Crystals

Published on: May 29, 2018

8.8K
Atomic Layer Deposition of Vanadium Dioxide and a Temperature-dependent Optical Model
11:10

Atomic Layer Deposition of Vanadium Dioxide and a Temperature-dependent Optical Model

Published on: May 23, 2018

12.1K

Related Experiment Videos

Last Updated: Sep 26, 2025

Fabrication and Characterization of Disordered Polymer Optical Fibers for Transverse Anderson Localization of Light
09:19

Fabrication and Characterization of Disordered Polymer Optical Fibers for Transverse Anderson Localization of Light

Published on: July 29, 2013

11.6K
Novel Techniques for Observing Structural Dynamics of Photoresponsive Liquid Crystals
10:35

Novel Techniques for Observing Structural Dynamics of Photoresponsive Liquid Crystals

Published on: May 29, 2018

8.8K
Atomic Layer Deposition of Vanadium Dioxide and a Temperature-dependent Optical Model
11:10

Atomic Layer Deposition of Vanadium Dioxide and a Temperature-dependent Optical Model

Published on: May 23, 2018

12.1K

Area of Science:

  • Quantum Chemistry
  • Computational Physics
  • Theoretical Chemistry

Background:

  • Accurate prediction of molecular properties is crucial for understanding chemical reactions and material behavior.
  • Time-dependent methods are essential for simulating molecular responses to external fields, such as light absorption.

Purpose of the Study:

  • To derive and implement real-time time-dependent orbital-optimized Møller-Plesset (TDOMP2) theory.
  • To assess the performance of TDOMP2 for calculating molecular absorption spectra and frequency-dependent polarizabilities/hyperpolarizabilities.

Main Methods:

  • Derivation of TDOMP2 and its biorthogonal companion, time-dependent non-orthogonal OMP2 theory, from the time-dependent bivariational principle.
  • Parametrization using the exponential orbital-rotation operator formulation.
  • Application to real-time simulations for spectral and polarizability calculations.

Main Results:

  • TDOMP2 absorption spectra show comparable quality to TDCC2, especially for core excitations.
  • Frequency-dependent polarizabilities and hyperpolarizabilities from TDOMP2 are significantly closer to TDCCSD results than those from TDCC2.
  • Comparison with conventional time-dependent coupled-cluster singles and doubles (TDCCSD) and its approximations (TDCC2) was performed.

Conclusions:

  • TDOMP2 offers a robust and accurate method for calculating molecular electronic properties.
  • The orbital optimization in TDOMP2 improves the accuracy of polarizability and hyperpolarizability predictions.
  • TDOMP2 provides a valuable alternative for electronic structure calculations, bridging accuracy and computational efficiency.