FormOptiSCFConvergenceRoundTibble {SCFMonitor} | R Documentation |
This function outputs a tibble showing each the number of SCF rounds applied in each optimization cycle and outputs it as a tibble.
directory |
A string vector describing the directory of the Gaussian log file. |
A tibble countain two columns, describing each optimization rounds and the number of SCF rounds it undergoes until convergence.
library(readr)
library(stringr)
library(tidyselect)
library(dplyr)
library(tibble)
FormOptiSCFConvergenceRoundTibble(SCFMonitorExample())