OptiSCFMonitorAsWholeTibble {SCFMonitor} | R Documentation |
This function outputs a tibble containing the data of each rounds of SCF calculation labeled with the optimization round it's in (if it's a optimization job, otherwise it will be only 1)
directory |
A string vector describing the directory of the Gaussian log file. |
A list containing two elements. The first one is a tibble containing the SCF data of every rounds labeled with the optimization steps they are in. The second element is a numeric vector that refers to the SCF convergence standard.
library(readr)
library(stringr)
library(tidyselect)
library(utils)
library(dplyr)
library(tibble)
OptiSCFMonitorAsWholeTibble(SCFMonitorExample())