Home - Personal Web Site

ss0832

ss0832のサイト。主に計算化学の検証データベース及び勉強の備忘録兼、Linux/PowerShellの技術メモ。検証ログをアーカイブしています。 This is ss0832's website. Primarily a verification database and study notes for computational chemistry, as well as technical memos for Linux and PowerShell. Archiving verification logs.

Archive

/

Su Mo Tu We Th Fr Sa

Categories

Tags

1DH 2n+1 Theorem 7z Ab Initio Ab Initio MD Academic Integrity Academic Tools activation energy Activation Strain Model ad antiquitatem ad hominem ad populum AdaBelief AdaDerivative Adam Adamo Adamo-Barone Adiabatic Connection AFIR AI AICoM AIM Theory Algorithm alias Alignment AM1 AM1 Calculation Ambimodal TS Amide I Band Anaconda Analytic Derivatives Analytical Derivatives anecdotal evidence Anharmonicity ANO APFD appeal to authority appeal to ignorance appeal to nature AQCC argument from silence argumentum ad logicam argumentum ad novitatem argumentum ad temperantiam Artificial Intelligence arXiv ASE ase ASM Associative Memory Astro Atomic Polar Tensor Atomic Units Attention Mechanism attribution theory Automation automation AutoML Auxiliary Basis Set awk B1B95 B1LYP B2GP-PLYP B2PLYP B3LYP B3P86 B95 B97 B97-1 B97-2 B98 Band Gap bandwagon Barrier Heights Barton-McCombie Reaction basis set Basis Set Basis Sets Batch Becke Becke88 Beginner Guide Behavior Graph behavioral economics Bell Correction Benchmark Benchmark Dataset Benchmarking Biaryl Synthesis Bibliography BibTeX Bifurcation Biochromophores Biomolecular Simulation BitLocker Blackbody Radiation Block Basin Hopping BMK Bohr Bohr Model Bond Capacity Bookmarks Born-Oppenheimer Boundary Element Method Broken Symmetry BSSE Bullvalene C C-AdamW C-PCM Calcium Caldeweyher CAM-B3LYP canonical Casimir-Polder CASSCF cat Catalytic Method causal fallacy CBS Limit CC2 CCSD(T) cd CDN Cerjan-Miller CGTO Chai Chain Rule Chain-of-Thought Charge Transfer Chemical Bonding Chemical Kinetics Chemical Physics Chemical Potential Chemistry Chemoinformatics cherry picking Chkdsk chmod CI-CD CI-NEB circular reasoning Citation Management Claisen Rearrangement Classical Physics CLI Cloaking Cluster Chemistry cmd CNDO cognitive bias Colle-Salvetti COLUMBUS Combinatorial Optimization Command Line Interface competence composition Computational Biology Computational Chemistry Computational Physics ComputationalChemistry conda Conical Intersection Constrained Optimization Continual Learning Continuum Mechanics Control Theory Convex Optimization Coordinate Driving Coordinate Scaling Cope Rearrangement Copyright Correlation Functional COSMO Counterpoise Correction Coupled Cluster Covariant Derivative cp CPHF CPKS criminology crisis management Critical Thinking Cross-Coupling curl Curtiss Cusp Condition CVE Cybersecurity d-orbital data analysis data bias Data Bias Data Visualization decision making Deep Learning Deep Linking def2 Delocalization Delocalized Internal Coordinates Density Fitting Density Functional Theory Density-Driven Error Deoxygenation Derivative Theory Determinant DevOps Dewar DFT DFT Calculation DFT Grid DFT-D DFT-D3 DFT-D4 DFTB DFTB3 Diagonal Matrix Diatomic Molecules diff Differential Geometry Dirac Equation disaster prevention DiskPart Dispersion Dispersion Correction Dissociation Limit Distortion-Interaction Model division DLPNO-CCSD(T) DNEB Donor-Acceptor Double Hybrid DSD-PBEP86 DSD-PBEPBE du Dunning Dynamic Correlation echo Eckart Barrier economics ECP EEQ EHT Eigenvalue Perturbation Eigenvalue Problem Electron Correlation Electron Density Electronegativity Electronic Structure Electronic Structure Theory Electrostatic Interaction Electrostatics Elstner Energetic Span Model Energy Landscape Energy Landscapes Ensemble Enzyme Mechanism epistemology Equations evaluation Evans-Polanyi Eve Exchange Functional Exchange Hole Exchange-Correlation Functional Exchange-Correlation Potential Excited States Explicit Correlation Explicitly Correlated Extended Hückel Method Eyring Fair Training Fair Use Faithfulness fallacy fallacy of the beard false dilemma file File System find Fluid Dynamics Fluxional Molecules FMO Theory FOC-QCP Force Constants forensics Formatter Freezing String Method Frobenius Norm Frustrated Lewis Pairs Functional Fuwari g-xTB G2 Set G3 Theory G4(MP2) G96 Gaussian Gaussian 26 Gaussian Basis Sets Gaussian Processes Gaussian Product Theorem Gaussian-1 Gaussian-2 Gaussian-3 Gaussian-4 General Relativity Generative AI genetic fallacy Geodesic Path Geometric Optimization Geometry Optimization GFN-xTB GGA GIAO Gibbs Free Energy Giese Reaction Gill96 Global Hybrid Global Optimization GLPT GMTKN55 Goddard Google Dorking Gradient Descent Graph Theory grep Grimme Growing String Method GS Method GSM GTO guilt by association H2+ Halogen Bonding Handy Harmonic Oscillator Hartree Hartree-Fock HCO Radical HCTH head Head-Gordon Helium Hermitian Transpose Hessian Hessian Update Hessian Updating Hessian-Free Heteroatoms High Pressure Chemistry Hirshfeld Partition Historical Paper Historical Review History of Science Householder Transformation HPC HSE03 HSE06 html Hückel Method Hybrid Functional Hybrid Meta-GGA Hybrid Methods Hybridization Hydrogen Atom Hydrogen Bonding Hydrogen Production id IDPP IEF-PCM ifconfig IGM IGMH In-context Learning Incident Response Information Gathering Information Retrieval Initial Guess Inorganic Chemistry Integral Equation Theory Integral Equations Interaction Analysis Interactive Intermolecular Interactions Internal Rotation Interpretability Intrinsic Reaction Coordinate Inverse Matrix IPCM IR Spectroscopy IRC Iterative Refinement Jacob's Ladder JavaScript JCP Jensen Karlsruhe KaTeX Kenichi Fukui kill Kinetic Energy Density Kinetics kinetics Klaus Ruedenberg Kohn-Sham L-BFGS Lagrange Multiplier Lagrangian Hessian Large Language Models last Law LC-wPBE LCAO LCAO-MO LDA Least Squares Legal Theory Lennard-Jones less Linear Algebra Linear Scaling Linter Lion LLM LMS Algorithm ln loaded question logic logical fallacy LOLBins Long-Range Correction LQA ls LS1DH-PBE lscpu LSDA LST-QST LYP M05 M05-2X M06 M06-2X M06-L M08-HX M11 Machine Learning Main Group Chemistry Maintenance Malware Analysis management Markdown marketing Martin Materials Science Mathematical Chemistry Mathematical Physics Mathematics Matrix Calculus Matrix Factorization MD Mechanistic Study Mental Health Meta-GGA Meta-IRC Meta-NGA metacognition MGCDB84 Miniconda Minimum Energy Path Minnesota Functionals mitm mkdir MN12-SX MN15 MNDO Mode Coupling Molecular Dynamics Molecular Mechanics Molecular Modelling Molecular Orbital Theory Molecular Properties Momentum MOPAC MP2 mPW1PW91 mPW2PLYP MR-CISD MSHTA Müller-Brown Potential Multi-Agent Systems MultiOptPy Multivariate Statistics Multiwfn mv Mypy N12-SX Natural Language Processing Nature Navier-Stokes NBO Analysis NCI NCI Plot NCIplot NDDO NEB NEB Method negotiation network Neural Architecture Neural Network Potential Neural Networks NeurIPS Newton Trajectory Newton's Method NGA nirvana fallacy NMR NMR Spectroscopy no true scotsman nohup Non-covalent Interactions Noncovalent Interactions Nonlinear Dynamics Nonlocal Correlation Normal Mode Analysis Normal Modes Notation nslookup NTFS ntfs Numerical Analysis Numerical Integration Numerical Stability O3LYP od OLYP ONIOM Open Redirect Operators Optimization Optimization Algorithm Optimization Algorithms OPTX ORCA Organic Chemistry Organic Synthesis organizational psychology organizational theory Organometallic Chemistry Organometallics Orthogonality OSINT OSS Overlap Integral Oxidative Addition Oxy-Cope Rearrangement p-orbital P86 Pagefind Palladium Palladium Catalysis Parameter-Free Partial Charges Partial Hessian Particle in a Box Partition Function passwd PBE PBE0 PBE0-2 PBE0-DH PBE0-QIDH PCM Pentest PEP 484 Perdew Perdew-Zunger Permutation Invariance Perturbation Theory PES PES Exploration Phase Separation Phase Transition Photochemistry Photoredox Catalysis Physical Chemistry Physical Organic Chemistry Physics PID Control ping PKZB PM6 PNO Polarizability Polyatomic Molecules Pople Postulates Potassium Potential Energy Surface PowerShell powershell PRDDO printenv Probabilistic Reasoning probability problem solving Productivity productivity Projected Hessian Prompt Engineering propositional fallacy Protein Design Protein Kinase Proton Affinity ps Psi4 psi4 psychology Pulay Pummerer Rearrangement Puppeteer PW91 PW92 pwd pygxtb Pyscf pyscf Pytest Python python Q-Chem QM-MM QRRHO QSD QSM QTAIM Quadratic Forms Quadratic Steepest Descent Quantitative Indices Quantum Chemistry Quantum Dynamics Quantum Mechanics Quantum Physics Quantum Tunneling R12-F12 r2SCAN RAdam Radical Cation Radical Chemistry Raghavachari Raman Spectroscopy Range-Separated Range-Separated Hybrid Rayleigh Quotient React Reaction Coordinate Reaction Dynamics Reaction Kinetics Reaction Mechanism Reaction Optimization Reaction Path Reaction Path Hamiltonian Reaction Path Search Reaction Pathway Search Reasoning Reasoning Framework red herring redirect Redundant Internal Coordinates Reference Relativistic Effects Reproducibility research method Research Tools Research Workflow Resolution of Identity revPBE RGF rhetoric RHF RI-J Ridge Regression Riemannian Geometry Rigid Rotor RISM rlogin rm rmdir Roaming Mechanism ROHF RS-I-RFO Ruff Runge-Gross Theorem Rust S-IDPP Saddle Point Saddle Point Search Safety Engineering sales Sandbox Sapporo SCAN SCC-DFTB SCF SCF Convergence Schedule-Free Schlegel Schrödinger Equation Schur Complement SCI-PCM Science Communication scp screen Screened Exchange SCS-MP2 Search Algorithms Search Engine Search Operators Secular Equation Security security sed Self-Consistency Self-Consistent Optimization Self-Correction Self-Interaction Error Sella semantics Semi-classical Approximation Semi-empirical Sensitivity Analysis seo SEO Poisoning Separation of Variables sftp SGD Sigma-Hole Sigmatropic Rearrangement Signal Processing Simulation Size Consistency Size Extensivity Slater Slater Determinant SMD Smiles-Truce Rearrangement social psychology Software Engineering SOGGA11 SOGGA11-X Solid State Solid State Physics Solvation Solvation Model Solvent Effects source Sparse Maps special pleading Spectroscopy SPH Spin Contamination Spin-Orbit Coupling ssh ssh-keygen SSW Stability Analysis Static Analysis Static Correlation Static Site Generator Stationary Points Statistical Mechanics Statistical Thermodynamics Statistics statistics Steepest Descent Path steganography Steric Repulsion Correction Stewart STO STO-3G Storage Management Strain Theory String Method strings Strong Correlation Structural Mechanics Structured Matrices sunk cost fallacy Supramolecular Chemistry Surface Chemistry Surface Science survivorship bias Suzuki-Miyaura Coupling Symmetric Matrix Symmetry Breaking Synthetic Chemistry System Architecture system thinking tail tar Taylor Expansion tcpdump TDD TDDFT tee Tensor Calculus Term Symbols Testing tHCTHhyb Theoretical Chemistry Theoretical Physics Theory Thermal Runaway Thermochemistry Thermodynamics Third-Row Elements Threat Intelligence Three.js Tight-Binding time Time Series Analysis Tin Hydride Toeplitz Matrix toml top Torsional Anharmonicity Tosio Kato Total Synthesis touch TPSS TPSSh tr Trace Transformer Transition Metal Complex Transition State Transition State Optimization Transition State Search Transition State Theory transition state theory Transition States Troubleshooting Truhlar TST tu quoque Tunneling Tunneling Effect Type Hinting UBP Method UHF Uncertainty Principle Unit Conversion unix unzip urlscan.io URVA VADER Valence Isomerism Valley-Ridge Inflection Variational Method Variational Principle Variational TST VASP Vector Norms Vibrational Analysis Vibrational Entropy Vibrational Spectroscopy vim VirusTotal Visualization Voronoi Tessellation VPT2 VSCF VSEPR VTST Vulnerability Vulnerability Assessment VV10 VWN Vydrov-Scuseria w W4 Theory watch Wave Equation Wavefunction Stability wB97 wB97M-V wB97M(2) wB97X wB97X-2 wB97X-D wB97X-V wc weak analogy Weak Interactions Web Service Web Tools Web Workers WebAssembly wget whataboutism which whoami Wigner Wigner Function Windows windows Windows Administration WinPE X-ray Crystallography X-ray Diffraction X3LYP XAlpha xargs XAT XSS Xu XYG3 YellowFin zip ZORA Zotero ZStruct

Recent Posts

【計算化学】自作pythonライブラリで遷移状態構造を求めてみる(Ar原子のフラーレンへの内包過程, NNP(UMA)使用)

2025-12-04

Computational Chemistry

MultiOptPy

/

python

7649 words

|

38 minutes

【計算化学】自作pythonライブラリで遷移状態構造を求めてみる(ホウ素亜鉛アート錯体の発生, NNP(UMA)使用)

2025-12-03

Computational Chemistry

MultiOptPy

/

python

4923 words

|

25 minutes

【計算化学】自作pythonライブラリで遷移状態構造を求めてみる(Sn触媒によるアリルスルフィドの[3 + 2]環化付加反応の第二段階, NNP(UMA)使用)

2025-12-01

Computational Chemistry

MultiOptPy

/

python

4639 words

|

23 minutes

【計算化学】自作pythonライブラリで遷移状態構造を求めてみる(Cu錯体に二酸化炭素が付加する反応, NNP(UMA)使用)

2025-12-01

Computational Chemistry

MultiOptPy

/

python

4943 words

|

25 minutes

【計算化学】自作pythonライブラリで遷移状態構造を求めてみる(ビニルアルコールの分子内プロトン移動反応, NNP(UMA)使用)

2025-12-01

Computational Chemistry

MultiOptPy

/

python

4139 words

|

21 minutes

【計算化学】自作pythonライブラリで遷移状態構造を求めてみる(Sn触媒によるアリルスルフィドの[3 + 2]環化付加反応の第一段階, NNP(UMA)使用)

2025-12-01

Computational Chemistry

MultiOptPy

/

python

5926 words

|

30 minutes

【計算化学】自作pythonライブラリで遷移状態構造を求めてみる(Witting反応, 全段階, NNP(UMA)使用)

2025-12-01

Computational Chemistry

MultiOptPy

/

python

4870 words

|

24 minutes

【計算化学】自作pythonライブラリで遷移状態構造を求めてみる(Menschutkin反応(クロロメタン, アンモニア), NNP(UMA)使用)

2025-11-30

Computational Chemistry

MultiOptPy

/

python

4282 words

|

21 minutes

【Computational Chemistry】 Calculating Transition State Structures with a Custom Python Library (Menschutkin Reaction (Chloromethane, Ammonia), using NNP (UMA))

2025-11-30

Computational Chemistry

MultiOptPy

/

python

2415 words

|

12 minutes

【計算化学】自作pythonライブラリで遷移状態構造を求めてみる(アルキンがCu錯体に付加する反応, NNP(UMA)使用)

2025-11-30

Computational Chemistry

MultiOptPy

/

python

4458 words

|

22 minutes

【計算化学】 Zenodoへのアップロード記録

2025-11-30

Computational Chemistry

MultiOptPy

/

python

計算化学用コードをZenodoに保存した旨の報告

301 words

|

2 minutes

【計算化学】自作pythonライブラリで遷移状態構造を求めてみる(アルキンがCu錯体に付加する反応2, NNP(UMA)使用)

2025-11-30

Computational Chemistry

MultiOptPy

/

python

4337 words

|

22 minutes

【Computational Chemistry】Record of Uploading to Zenodo

2025-11-30

Computational Chemistry

MultiOptPy

/

python

161 words

|

1 minutes

【計算化学】自作pythonライブラリで遷移状態構造を求めてみる(Dehydrofluorination of fluoroethane, NNP(UMA)使用)

2025-11-29

Computational Chemistry

MultiOptPy

/

python

4247 words

|

21 minutes

【計算化学】自作pythonライブラリで遷移状態構造を求めてみる(DPPV類縁体が配位したPt錯体触媒が関わるbromobenzeneの還元的脱離, NNP(UMA)使用)

2025-11-29

Computational Chemistry

MultiOptPy

/

python

4659 words

|

23 minutes

【計算化学】自作pythonライブラリで遷移状態構造を求めてみる(DPPV類縁体が配位したPt錯体触媒が関わるchlorobenzeneの還元的脱離, NNP(UMA)使用)

2025-11-29

Computational Chemistry

MultiOptPy

/

python

4652 words

|

23 minutes

36