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 28 Sep. 2024.
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
Get rewarded with contribution points by helping add
Reviews / comments / questions /suggestions ↴↴↴

Today's Hot Picks in Authors and Packages

semTable  
Structural Equation Modeling Tables
For confirmatory factor analysis ('CFA') and structural equation models ('SEM') estimated with the ...
Download / Learn more Package Citations See dependency  
mbRes  
Exploration of Multiple Biomarker Responses using Effect Size
Summarize multiple biomarker responses of aquatic organisms to contaminants using Cliff ...
Download / Learn more Package Citations See dependency  
plm  
Linear Models for Panel Data
A set of estimators for models and (robust) covariance matrices, and tests for panel data econometr ...
Download / Learn more Package Citations See dependency  
glogis  
Fitting and Testing Generalized Logistic Distributions
Tools for the generalized logistic distribution (Type I, also known as skew-logistic distribution), ...
Download / Learn more Package Citations See dependency  
mhtboot  
Multiple Hypothesis Test Based on Distribution of p Values
A framework for multiple hypothesis testing based on distribution of p values. It is well known tha ...
Download / Learn more Package Citations See dependency  
baseballr  
Acquiring and Analyzing Baseball Data
Provides numerous utilities for acquiring and analyzing baseball data from online sources such as ' ...
Download / Learn more Package Citations See dependency  

22,869

R Packages

195,887

Dependencies

63,882

Author Associations

22,870

Publication Badges

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