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 May. 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
04/0204/0304/0404/0504/0604/0704/0804/0904/1004/1104/1204/1304/1404/1504/1604/1704/1804/1904/2004/2104/2204/2304/2404/2504/2604/2704/2804/2904/3005/01Downloads for SCFMonitor02468101214TrendBars

Today's Hot Picks in Authors and Packages

frailtypack  
Shared, Joint (Generalized) Frailty Models; Surrogate Endpoints
The following several classes of frailty models using a penalized likelihood estimation on the hazar ...
Download / Learn more Package Citations See dependency  
disprofas  
Non-Parametric Dissolution Profile Analysis
Similarity of dissolution profiles is assessed using the similarity factor f2 according to the EMA ...
Download / Learn more Package Citations See dependency  
quotedargs  
A Way of Writing Functions that Quote their Arguments
A facility for writing functions that quote their arguments, may sometimes evaluate them in the env ...
Download / Learn more Package Citations See dependency  
nextGenShinyApps  
Craft Exceptional 'R Shiny' Applications and Dashboards with Novel Responsive Tools
Nove responsive tools for designing and developing 'Shiny' dashboards and applications. The scripts ...
Download / Learn more Package Citations See dependency  
contFracR  
Continued Fraction Generators and Evaluators
Converts numbers to continued fractions and back again. A solver for Pell's Equation is provided. T ...
Download / Learn more Package Citations See dependency  
nlsem  
Fitting Structural Equation Mixture Models
Estimation of structural equation models with nonlinear effects and underlying nonnormal distributi ...
Download / Learn more Package Citations See dependency  

24,142

R Packages

207,311

Dependencies

65,312

Author Associations

24,143

Publication Badges

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