{ "_id": "6a1f10bdb401979e7341d857", "Package": "SCFMonitor", "Title": "Clear Monitor and Graphing Software Processing Gaussian .log\nFile", "Version": "0.3.5.9000", "Authors@R": "person(\"Pengjun\", \"Guo\", , \"pengjun.guo@outlook.com\", role = c(\"aut\", \"cre\"),\ncomment = c(ORCID = \"0009-0007-2717-0519\"))", "Description": "Self-Consistent Field(SCF) calculation method is one of\nthe most important steps in the calculation methods of quantum\nchemistry. Ehrenreich, H., & Cohen, M. H. (1959).\n However, the most prevailing\nsoftware in this area, 'Gaussian''s SCF convergence process is\nhard to monitor, especially while the job is still running,\ncausing researchers difficulty in knowing whether the\noscillation has started or not, wasting time and energy on\nuseless configurations or abandoning the jobs that can actually\nwork. M.J. Frisch, G.W. Trucks, H.B. Schlegel et al. (2016).\n 'SCFMonitor' enables 'Gaussian' quantum\nchemistry calculation software users to easily read the\n'Gaussian' .log files and monitor the SCF convergence and\ngeometry optimization process with little effort and clear,\nbeautiful, and clean outputs. It can generate graphs using\n'tidyverse' to let users check SCF convergence and geometry\noptimization processes in real-time. The software supports\nprocessing .log files remotely using with rbase::url(). This\nsoftware is a suitcase for saving time and energy for the\nresearchers, supporting multiple versions of 'Gaussian'.", "Maintainer": "Pengjun Guo ", "License": "MIT + file LICENSE", "Encoding": "UTF-8", "Roxygen": "list(markdown = TRUE)", "RoxygenNote": "7.3.2", "URL": "https://github.com/AzuleneG/SCFMonitor", "BugReports": "https://github.com/AzuleneG/SCFMonitor/issues", "Config/pak/sysreqs": "libicu-dev libx11-dev", "Repository": "https://azuleneg.r-universe.dev", "Date/Publication": "2024-09-20 06:10:25 UTC", "RemoteUrl": "https://github.com/azuleneg/scfmonitor", "RemoteRef": "HEAD", "RemoteSha": "19cd2cde1878ca85160cdbafa9422e97428340cb", "NeedsCompilation": "no", "Packaged": { "Date": "2026-05-17 08:10:01 UTC", "User": "root" }, "Author": "Pengjun Guo [aut, cre] (ORCID: )", "MD5sum": "f18be7ff93d2fe96f71d2bee22f16cfd", "_user": "azuleneg", "_type": "src", "_file": "SCFMonitor_0.3.5.9000.tar.gz", "_fileid": "fab6fa0e51eb351283fdaec641fc0223e3844ac305b1395715479022a80c2883", 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for Multiple Round of Optimization", "topics": [ "MultipleRoundOptiSCFIntegratedMonitor" ] }, { "page": "MultipleRoundOptiSCFplotting", "title": "Plot the SCF Convergence Process for Multiple Rounds of Optimization", "topics": [ "MultipleRoundOptiSCFplotting" ] }, { "page": "OptiConvergenceMonitor", "title": "Read and Plot the Optimization Process of a Gaussian Log File.", "topics": [ "OptiConvergenceMonitor" ] }, { "page": "OptiSCFConvergenceRoundMonitor", "title": "Read and Plot the Counts the SCF Convergence Rounds of Each Optimization Step of a Gaussian Log File.", "topics": [ "OptiSCFConvergenceRoundMonitor" ] }, { "page": "OptiSCFMonitorAsList", "title": "Form a list Containing SCF Data of Each Optimization Cycles", "topics": [ "OptiSCFMonitorAsList" ] }, { "page": "OptiSCFMonitorAsWholeTibble", "title": "Form a Tibble of SCF data for each Optimization Steps", "topics": [ "OptiSCFMonitorAsWholeTibble" ] }, { "page": "SCFMonitorExample", "title": "Acquire Path to SCFMonitor 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