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]