MultipleRoundOptiSCFIntegratedMonitor: Read and Plot SCF Convergence Process for Multiple Round of...

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

Read and Plot SCF Convergence Process for Multiple Round of Optimization

Description

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

Arguments

directory	A string vector describing the directory of the Gaussian log file.
top_rounds	A numeric vector deciding which SCF convergence process will be shown in the diagram. etc. input 5 for the newest 5 rounds of optimization. Enter -1 for showing all the processes.

Value

No return value, called for side effects

Examples

MultipleRoundOptiSCFIntegratedMonitor(SCFMonitorExample(), -1)
MultipleRoundOptiSCFIntegratedMonitor(SCFMonitorExample(), 5)

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