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SCFMonitor

The goal of SCFMonitor is to enableGaussian thequantum chemistry calculation software users to easily read the Gaussian.log files and monitor the SCF convergence and geometry optimizationprocess with little effort and clear, beautiful and clean outputs. Itcan generate graphs using tidyverse to let users check SCF convergenceand geometry optimization process real time. The software supportsprocessing .log files remotely using withrbase::url().This software is a suitcase for saving time and energy for theresearchers, supporting multiple versions of Gaussian.

SCF monitor works for the.log files of the jobs that isstill under calculation.SCFMonitor reads the convergencestandard of SCF and optimization jobs automatically, adapting keywordslikeSCF=conver=6 IOp(8/117=-99) IOp(7/127=-99) oropt=loose.

Installation

You can install the development version of SCFMonitor fromGitHub with:

install.packages("SCFMonitor")library(SCFMonitor)

Function and Example

When using with the log files stored on your hard drive,please replaceSCFMonitorExample() to the directory of the.log file. For example,"~/GaussianJobs/opti/job.log" or"C:\GaussianJobs\opti\job.log"

ADD#p in the keyword of.gjf filesto make sure specific information of SCF calculation is printed in the.log files. Otherwise it won’t work properly!

1.Monitor the SCFcalculations

To check the SCF process of a Gaussian job, useMultipleRoundOptiSCFIntegratedMonitor(). It works both forthe jobs with multiple rounds of SCF calculation and that only includeone round of SCF.

To show the SCF convergence process of a directedoptijob’s round, useSingleRoundOptiSCFIntegratedMonitor()instead.

library(SCFMonitor)MultipleRoundOptiSCFIntegratedMonitor(SCFMonitorExample())#> Warning: Removed 1 row containing missing values or values outside the scale range#> (`geom_line()`).

#showing the information of all the roundsMultipleRoundOptiSCFIntegratedMonitor(SCFMonitorExample(),6)#> Warning: Removed 1 row containing missing values or values outside the scale range#> (`geom_line()`).

#showing the information of top six roundsSingleRoundOptiSCFIntegratedMonitor(SCFMonitorExample(),5)#> Warning: Removed 1 row containing missing values or values outside the scale range#> (`geom_line()`).

#show the fifth optimization cycle's SCF convergence process

OptiSCFConvergenceRoundMonitor(SCFMonitorExample())#> `geom_smooth()` using method = 'loess' and formula = 'y ~ x'#> Warning: Removed 1 row containing non-finite outside the scale range#> (`stat_smooth()`).#> Warning: Removed 1 row containing missing values or values outside the scale range#> (`geom_line()`).

OptiConvergenceMonitor(SCFMonitorExample())

MultipleRoundOptiSCFIntegratedMonitor(url("somwhere.com/someguy/calculations/xxx.log"))