OptiSCFConvergenceRoundMonitor: Read and Plot the Counts the SCF Convergence Rounds of Each...

In SCFMonitor: Clear Monitor and Graphing Software Processing Gaussian .log File

Read and Plot the Counts the SCF Convergence Rounds of Each Optimization Step of a Gaussian Log File.

Description

This function reads a log file automatically and generate a plot showing the steps it takes to reach SCF convergence for each optimization process.

Arguments

directory

A string vector describing the directory of the Gaussian log file.

Value

No return value, called for side effects

Examples

library(ggplot2)

OptiSCFConvergenceRoundMonitor(SCFMonitorExample())

SCFMonitor documentation built on Sept. 18, 2024, 5:09 p.m.