OptiSCFMonitorAsList {SCFMonitor} | R Documentation |
Form a list Containing SCF Data of Each Optimization Cycles
Description
This function reads a Gaussian .log file and outputs a list of tibbles, each of which is the SCF Data of a optimization step.
Arguments
directory |
A string vector describing the directory of the Gaussian log file. |
Value
A list of lists. First lists is a list of tibble, each element in the list refers to a tibble recording the SCF Data of a optimization step. The second list only have one element that is a numeric vector refering to the SCF convergence requirement read from log file.
Examples
library(readr)
library(stringr)
library(tidyselect)
library(utils)
library(dplyr)
library(tibble)
OptiSCFMonitorAsList(SCFMonitorExample())
[Package SCFMonitor version 0.3.5 Index]