Search the entire project
This project's trackers
This project's forums
This project's tasks
This project's releases
This project's documents
This project's news
Project
People
Skill
This project's wiki
Advanced search
Log In
|
Get Help
Home
My Page
Projects
Code Snippets
Project Openings
transition state search using dynamics
Summary
Activity
Forums
Tracker
Lists
Tasks
Docs
Surveys
News
SCM
Files
Wiki
Wiki Menu
Home Page
Recent Changes
Special Pages
Upload File
Page
Discussion
View Source
History
Page Info
Back Links
View Source:
Method
You are viewing an old revision of this page.
View the current version
.
tsscds consists of the following six steps: 1. //Optimization and frequency calculation of an initial structure//\\ After selecting the MS of N atoms, the first step is the optimization and frequency calculation of the initial structure at the low-level (LL).\\ Any molecular visualization software can be used to construct an initial structure for the MS, which does not need to lie at any of the minima of the MS.\\ 2. //Preparation of the ensemble of molecules for the CDSs//\\ Using the 3N26 (or 3N25 if the MS is linear) vibrational normal modes computed in the previous step, a microcanonical or canonical ensemble of excited molecules is prepared. The microcanonical normal mode sampling (NMS) of Hase et al. has been implemented in the current version