QCforever: A Quantum Chemistry Wrapper for Everyone to Use in Black-Box Optimization

Abstract

To obtain observable physical or molecular properties such as ionization potential and fluorescent wavelength with quantum chemical (QC) computation, multi-step computation manipulated by a human is required. Hence, automating the multi-step computational process and making it a black box that can be handled by anybody are important for effective database construction and fast realistic material design through the framework of black-box optimization where machine learning algorithms are introduced as a predictor. Here, we propose a Python library, QCforever, to automate the computation of some molecular properties and chemical phenomena induced by molecules. This tool just requires a molecule file for providing its observable properties, automating the computation process of molecular properties (for ionization potential, fluorescence, etc.) and output analysis for providing their multi-values for evaluating a molecule. Incorporating the tool in black-box optimization, we can explore molecules that have properties we desired within the limitation of QC computation.

Selective Detection of Toxic C1 Chemicals Using a Hydroxylamine-Based Chemiresistive Sensor Array

“…To better understand the properties of MHAs, their molecular dipole moments (of whole molecules) and charge densities (at CH 2 ONH 3 + moieties) were estimated for energetically favorable molecular conformation by using density functional theory (DFT) at the X3LYP/6-31G* level using the QCforever tool , (Figure S12 and Table S1). These data indicate that an MHA will tend to be non-deliquescent if its dipole moment is high and its charge density is low, as classified by the support vector machine (SVM) algorithm with 75% accuracy (Figure a) .…”

ChemTSv2: Functional molecular design using de novo molecule generator

“…51 These results clearly show that ChemTS coupled with DFT calculations could find synthesizable functional molecules. Users can perform the molecule generation using ChemTSv2 with QCforever, 52 and the following setting file is prepared. SMILES strings, obtained from the ZINC database, 45 containing only H, C, N, and O elements.…”

Python in Chemistry: Physicochemical Tools

“…There appeared tools for working with the mathematical part [58][59][60], parsing the Gaussian outfile [61], calculating optimal scaling factors for the calculation of harmonic vibrational frequencies, fundamental vibrational frequencies, and zero vibrational energies from electronic structure calculations [62], and of eigenvalues of electronic symmetry [63]. A number of tools (FragBuilder [64] QMflow [65], QCforever [66], Dalton [67], PyADF [68]) are designed to configure, automate, and start calculations and can serve as independent calculation programs and as tool for launching more developed programs.…”