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]
All associated links for this package
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 25 Oct. 2026.
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

Today's Hot Picks in Authors and Packages

imputeTS  
Time Series Missing Value Imputation
Imputation (replacement) of missing values in univariate time series. Offers several imputation fu ...
Download / Learn more Package Citations See dependency  
guardianapi  
Access 'The Guardian' Newspaper Open Data API
Access to 'The Guardian' newspaper's open API , containing ...
Download / Learn more Package Citations See dependency  
fstcore  
R Bindings to the 'Fstlib' Library
The 'fstlib' library provides multithreaded serialization of compressed data frames using the 'fst' ...
Download / Learn more Package Citations See dependency  
quickcode  
Quick and Essential 'R' Tricks for Better Scripts
The NOT functions, 'R' tricks and a compilation of some simple quick plus often used 'R' codes to im ...
Download / Learn more Package Citations See dependency  
nlstools  
Tools for Nonlinear Regression Analysis
Several tools for assessing the quality of fit of a gaussian nonlinear model are provided. ...
Download / Learn more Package Citations See dependency  
CTT  
Classical Test Theory Functions
A collection of common test and item analyses from a classical test theory (CTT) framework. Analyses ...
Download / Learn more Package Citations See dependency  

29,218

R Packages

247,686

Dependencies

77,281

Author Associations

29,219

Publication Badges

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