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

Mechanistic Models: Compartment Models in Algorithms for Numerical Problem Solving01:29

Mechanistic Models: Compartment Models in Algorithms for Numerical Problem Solving

Mechanistic models play a crucial role in algorithms for numerical problem-solving, particularly in nonlinear mixed effects modeling (NMEM). These models aim to minimize specific objective functions by evaluating various parameter estimates, leading to the development of systematic algorithms. In some cases, linearization techniques approximate the model using linear equations.
In individual population analyses, different algorithms are employed, such as Cauchy's method, which uses a...
Thermal Sigmatropic Reactions: Overview01:16

Thermal Sigmatropic Reactions: Overview

Sigmatropic rearrangements are a class of pericyclic reactions in which a σ bond migrates from one part of a π system to another. These are intramolecular rearrangements where the total number of σ and π bonds remain unchanged.
Sigmatropic shifts are classified based on an order term [i, j ], where i and j indicate the number of atoms across which each end of the σ bond migrates. Below are examples of a [3,3] sigmatropic shift in 1,5-hexadiene, referred to as...
Hückel's Rule Diagram of π MOs: Frost Circle01:08

Hückel's Rule Diagram of π MOs: Frost Circle

The Frost circle or the inscribed polygon method is a graphical method for determining the relative energies of π molecular orbitals (MOs) for planar, fully conjugated, and monocyclic compounds. This method was first described by A. A. Frost and Boris Musulin in 1953.
A Frost circle is constructed by drawing a polygon whose number of edges is equal to the number of carbons of the given cyclic system, with one of the vertices pointing down. Then, a circle is drawn enclosing the polygon so that...
Reduced Mass Coordinates: Isolated Two-body Problem01:12

Reduced Mass Coordinates: Isolated Two-body Problem

In classical mechanics, the two-body problem is one of the fundamental problems describing the motion of two interacting bodies under gravity or any other central force. When considering the motion of two bodies, one of the most important concepts is the reduced mass coordinates, a quantity that allows the two-body problem to be solved like a single-body problem. In these circumstances, it is assumed that a single body with reduced mass revolves around another body fixed in a position with an...
Mohr's Circle for Moments of Inertia: Problem Solving01:14

Mohr's Circle for Moments of Inertia: Problem Solving

Mohr's circle is a graphical method for determining an area's principal moments by plotting the moments and product of inertia on a rectangular coordinate system. This circle can also be used to calculate the orientation of the principal axes.
Consider a rectangular beam. The moments of inertia of the beam about the x and y axis are 2.5(107) mm4 and 7.5(107) mm4, respectively. The product of inertia is 1.5(107) mm4. Determine the principal moments of inertia and the orientation of the major and...
Theorem of Pappus01:24

Theorem of Pappus

The Theorem of Pappus, also known as the Pappus–Guldinus Theorem, provides a geometric method for determining the volume and surface area of solids generated by the revolution of a plane region or a plane curve about an external axis. The theorem consists of two related statements. The first addresses the volume of solids formed by rotating plane areas, while the second addresses the surface area generated by rotating plane curves. Both results depend on the location of the centroid, which...

You might also read

Related Articles

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

Sort by
Same author

Identifying the sources of noise synergy and redundancy in the gene expression of feed-forward loop motif.

Physical biology·2026
Same author

The homeostasis of AtMYB4 is maintained by ARA4, HY5, and CAM7 during Arabidopsis seedling development.

The Plant journal : for cell and molecular biology·2024
Same author

Channel assisted noise propagation in a two-step cascade.

Chaos (Woodbury, N.Y.)·2024
Same author

The concerted function of a novel class of transcription factors, ZBFs, in light, jasmonate, and abscisic acid signaling pathways.

Journal of experimental botany·2024
Same author

Real-time detection of plasma ferritin by electrochemical biosensor developed for biomedical analysis.

Journal of pharmaceutical and biomedical analysis·2023
Same author

MKKK20 works as an upstream triple-kinase of MKK3-MPK6-MYC2 module in Arabidopsis seedling development.

iScience·2023

Related Experiment Video

Updated: Jun 16, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
12:11

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

Second-order state-specific multireference Møller-Plesset perturbation theory (SS-MRMPPT) applied to geometry

Uttam Sinha Mahapatra1, Sudip Chattopadhyay, Rajat K Chaudhuri

  • 1Department of Physics, Taki Government College, Taki, North 24 Parganas-743429, India.

The Journal of Physical Chemistry. A
|February 16, 2010
PubMed
Summary

This study validates a new gradient scheme for second-order state-specific multireference Møller-Plesset perturbation theory (SS-MRMPPT) to calculate molecular geometries. The SS-MRMPPT approach shows great potential for diverse molecular systems.

More Related Videos

Studying Large Amplitude Oscillatory Shear Response of Soft Materials
06:07

Studying Large Amplitude Oscillatory Shear Response of Soft Materials

Published on: April 25, 2019

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method
05:51

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method

Published on: July 19, 2019

Related Experiment Videos

Last Updated: Jun 16, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
12:11

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

Studying Large Amplitude Oscillatory Shear Response of Soft Materials
06:07

Studying Large Amplitude Oscillatory Shear Response of Soft Materials

Published on: April 25, 2019

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method
05:51

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method

Published on: July 19, 2019

Area of Science:

  • Quantum Chemistry
  • Computational Chemistry
  • Theoretical Chemistry

Background:

  • Accurate computation of molecular geometries is crucial in chemistry.
  • Existing methods may struggle with diverse electronic structures, including radicals and charged species.
  • Second-order state-specific multireference Møller-Plesset perturbation theory (SS-MRMPPT) offers a potential solution.

Purpose of the Study:

  • To test and validate a numerically oriented gradient scheme for SS-MRMPPT.
  • To assess the performance of this scheme in calculating geometrical parameters (bond lengths, angles).
  • To demonstrate the first systematic application of the SS-MRMPPT numerical gradient approach.

Main Methods:

  • Implementation of a numerically oriented gradient scheme for SS-MRMPPT.
  • Calculation of geometrical parameters for various molecular systems (e.g., H2O, O3, N2H2, C2H4, C2H2F2, 1,3-butadiene, cyclobutadiene, 2,6-pyridynium cation).
  • Comparison of results with existing theoretical and experimental data.

Main Results:

  • The SS-MRMPPT gradient scheme was successfully implemented and validated.
  • Accurate geometrical parameters were computed for a diverse range of molecules, including neutral, charged, closed-shell, and open-shell systems.
  • The computational results showed good agreement with previously reported theoretical and experimental data.

Conclusions:

  • The SS-MRMPPT gradient scheme demonstrates substantial potential for calculating geometrical parameters.
  • This method is reliable for diverse molecular systems, including radicals and perturbed species.
  • This work represents the first systematic application of the SS-MRMPPT numerical gradient approach.