Clear Monitor and Graphing Software Processing Gaussian .log File


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Documentation for package ‘SCFMonitor’ version 0.3.5

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DirectingOptiRounds Directing Optimization Round of a SCF Convergence Round in the Tibble Formed in OptiSCFMonitorAsWholeTibble()
FormOptiSCFConvergenceRoundTibble Form a Tibble of Total SCF Rounds in the Optimization Cycles
MultipleRoundOptiSCFIntegratedMonitor Read and Plot SCF Convergence Process for Multiple Round of Optimization
MultipleRoundOptiSCFplotting Plot the SCF Convergence Process for Multiple Rounds of Optimization
OptiConvergenceMonitor Read and Plot the Optimization Process of a Gaussian Log File.
OptiSCFConvergenceRoundMonitor Read and Plot the Counts the SCF Convergence Rounds of Each Optimization Step of a Gaussian Log File.
OptiSCFMonitorAsList Form a list Containing SCF Data of Each Optimization Cycles
OptiSCFMonitorAsWholeTibble Form a Tibble of SCF data for each Optimization Steps
SCFMonitorExample Acquire Path to SCFMonitor Example data
SingleRoundOptiSCFIntegratedMonitor Read and Plot SCF Convergence Process for a Single Round of Optimization
SingleSCFplotting Plot the SCF Convergence Process for a Single Round of Optimization