OptiSCFMonitorAsList: Form a list Containing SCF Data of Each Optimization Cycles

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

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())

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