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 05 Jun. 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

crossurr  
Cross-Fitting for Doubly Robust Evaluation of High-Dimensional Surrogate Markers
Doubly robust methods for evaluating surrogate markers as outlined in: Agniel D, Hejblum BP, Thiebau ...
Download / Learn more Package Citations See dependency  
msm  
Multi-State Markov and Hidden Markov Models in Continuous Time
Functions for fitting continuous-time Markov and hidden Markov multi-state models to longitudinal d ...
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  
envirem  
Generation of ENVIREM Variables
Generation of bioclimatic rasters that are complementary to the typical 19 bioclim variables. ...
Download / Learn more Package Citations See dependency  
ibb  
R Wrapper for Istanbul Municipality Open Data Portal
Call wrappers for Istanbul Metropolitan Municipality's Open Data Portal (Turkish: Istanbul B ...
Download / Learn more Package Citations See dependency  

27,268

R Packages

233,548

Dependencies

72,590

Author Associations

27,205

Publication Badges

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