FormOptiSCFConvergenceRoundTibble: Form a Tibble of Total SCF Rounds in the Optimization Cycles

In SCFMonitor: Clear Monitor and Graphing Software Processing Gaussian .log File

Form a Tibble of Total SCF Rounds in the Optimization Cycles

Description

This function outputs a tibble showing each the number of SCF rounds applied in each optimization cycle and outputs it as a tibble.

Arguments

directory

A string vector describing the directory of the Gaussian log file.

Value

A tibble countain two columns, describing each optimization rounds and the number of SCF rounds it undergoes until convergence.

Examples

library(readr)
library(stringr)
library(tidyselect)
library(dplyr)
library(tibble)

FormOptiSCFConvergenceRoundTibble(SCFMonitorExample())

SCFMonitor documentation built on Sept. 18, 2024, 5:09 p.m.