SingleRoundOptiSCFIntegratedMonitor {SCFMonitor}R Documentation

Read and Plot SCF Convergence Process for a Single Round of Optimization

Description

This function reads a log file automatically and shows the SCF convergence process of a single round of optimization by generating line plots

Usage

SingleRoundOptiSCFIntegratedMonitor(directory, optiround)

Arguments

directory

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

optiround

A numeric vector deciding which SCF convergence process will be shown in the diagram. etc. input 5 for the 5th round of optimization. If it's not an optimization job than enter 1 for acquiring the only one.

Value

No return value, called for side effects

Examples


SingleRoundOptiSCFIntegratedMonitor(SCFMonitorExample(), 5)


[Package SCFMonitor version 0.3.5 Index]