Other packages > Find by keyword >

SCFMonitor  

Clear Monitor and Graphing Software Processing Gaussian .log File
View on CRAN: Click here


Download and install SCFMonitor package within the R console
Install from CRAN:
install.packages("SCFMonitor")

Install from Github:
library("remotes")
install_github("cran/SCFMonitor")

Install by package version:
library("remotes")
install_version("SCFMonitor", "0.3.5")



Attach the package and use:
library("SCFMonitor")
Maintained by
Pengjun Guo
[Scholar Profile | Author Map]
First Published: 2024-09-18
Latest Update: 2024-09-18
Description:
Self-Consistent Field(SCF) calculation method is one of the most important steps in the calculation methods of quantum chemistry. Ehrenreich, H., & Cohen, M. H. (1959). <doi:10.1103/PhysRev.115.786> However, the most prevailing software in this area, 'Gaussian”s SCF convergence process is hard to monitor, especially while the job is still running, causing researchers difficulty in knowing whether the oscillation has started or not, wasting time and energy on useless configurations or abandoning the jobs that can actually work. M.J. Frisch, G.W. Trucks, H.B. Schlegel et al. (2016). <https://gaussian.com> 'SCFMonitor' enables 'Gaussian' quantum chemistry calculation software users to easily read the 'Gaussian' .log files and monitor the SCF convergence and geometry optimization process with little effort and clear, beautiful, and clean outputs. It can generate graphs using 'tidyverse' to let users check SCF convergence and geometry optimization processes in real-time. The software supports processing .log files remotely using with rbase::url(). This software is a suitcase for saving time and energy for the researchers, supporting multiple versions of 'Gaussian'.
How to cite:
Pengjun Guo (2024). SCFMonitor: Clear Monitor and Graphing Software Processing Gaussian .log File. R package version 0.3.5, https://cran.r-project.org/web/packages/SCFMonitor. Accessed 02 Apr. 2025.
Previous versions and publish date:
No previous versions
Other packages that cited SCFMonitor R package
View SCFMonitor citation profile
Other R packages that SCFMonitor depends, imports, suggests or enhances
Complete documentation for SCFMonitor
Functions, R codes and Examples using the SCFMonitor R package
Full SCFMonitor package functions and examples
Downloads during the last 30 days
03/0303/0403/0503/0603/0703/0803/0903/1003/1103/1203/1303/1403/1503/1603/1703/1803/1903/2003/2103/2203/2303/2403/2503/2603/2703/2803/2903/3003/3104/01Downloads for SCFMonitor012345678910111213TrendBars

Today's Hot Picks in Authors and Packages

geonapi  
'GeoNetwork' API R Interface
Provides an R interface to the 'GeoNetwork' API () allowing ...
Download / Learn more Package Citations See dependency  
munfold  
Metric Unfolding
Multidimensional unfolding using Schoenemann's algorithm for metric and Procrustes rotation of unfo ...
Download / Learn more Package Citations See dependency  
r2resize  
In-Text Resize for Images, Tables and Fancy Resize Containers in 'shiny', 'rmarkdown' and 'quarto' Documents
Automatic resizing toolbar for containers, images and tables. Various resizable or expandable contai ...
Download / Learn more Package Citations See dependency  
CodeDepends  
Analysis of R Code for Reproducible Research and Code Comprehension
Tools for analyzing R expressions or blocks of code and determining the dependencies between them. ...
Download / Learn more Package Citations See dependency  
CTShiny  
Interactive Document for Working with Classification Tree Analysis
An interactive document on the topic of classification tree analysis using 'rmarkdown' and 'shiny' ...
Download / Learn more Package Citations See dependency  
pirate  
Generated Effect Modifier
An implementation of the generated effect modifier (GEM) method. This method constructs composite va ...
Download / Learn more Package Citations See dependency  
Maintainer: Zhe Su (view profile)

23,990

R Packages

207,311

Dependencies

64,809

Author Associations

23,991

Publication Badges

© Copyright since 2022. All right reserved, rpkg.net.  Based in Cambridge, Massachusetts, USA