SingleRoundOptiSCFIntegratedMonitor {SCFMonitor} | R Documentation |
This function reads a log file automatically and shows the SCF convergence process of a single round of optimization by generating line plots
SingleRoundOptiSCFIntegratedMonitor(directory, optiround)
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. |
No return value, called for side effects
SingleRoundOptiSCFIntegratedMonitor(SCFMonitorExample(), 5)