2025
1 posts
12-28
【DFT】物理学の標準原器：PBE汎関数の哲学と構造
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1DH 7z activation energy Adamo Adamo-Barone Adiabatic Connection AFIR AI Algorithm alias AM1 Anaconda Analytic Derivatives ANO APFD ASE ase ASM Astro Automation awk B1B95 B1LYP B2GP-PLYP B2PLYP B3LYP B3P86 B95 B97 B97-1 B97-2 B98 Band Gap Barrier Heights basis set Basis Set Batch Becke Becke88 Benchmark Dataset Biomolecular Simulation BitLocker BMK Bookmarks C Calcium Caldeweyher CAM-B3LYP Casimir-Polder cat cd CDN Chai Charge Transfer Chemistry chmod CLI Colle-Salvetti Combinatorial Optimization Computational Chemistry ComputationalChemistry Coordinate Scaling Correlation Functional cp CPHF curl Curtiss Cybersecurity Data Visualization def2 Dewar DFT DFT-D DFT-D4 DFTB DFTB3 diff Dispersion Dispersion Correction Double Hybrid DSD-PBEP86 DSD-PBEPBE du Dunning echo ECP EEQ Elstner Equations Exchange Functional Exchange Hole Exchange-Correlation Potential file find Fuwari g-xTB G2 Set G3 Theory G4(MP2) G96 Gaussian Gaussian-1 Gaussian-2 Gaussian-3 Gaussian-4 GFN-xTB GGA Gill96 Global Hybrid GLPT GMTKN55 Goddard Google Dorking grep Grimme GTO Handy Hartree-Fock HCTH head Head-Gordon HSE03 HSE06 Hybrid Functional Hybrid Meta-GGA id ifconfig Information Gathering IRC Jensen Karlsruhe KaTeX kill Kinetic Energy Density Kinetics kinetics Kohn-Sham last LC-wPBE LDA less ln Long-Range Correction ls LS1DH-PBE lscpu LSDA LYP M05 M05-2X M06 M06-2X M06-L M08-HX M11 Markdown Martin Materials Science Mental Health Meta-GGA Meta-NGA MGCDB84 Miniconda Minnesota Functionals mkdir MN12-SX MN15 MNDO MOPAC MP2 mPW1PW91 mPW2PLYP MultiOptPy mv N12-SX NCIplot NDDO NGA nohup Noncovalent Interactions Nonlocal Correlation nslookup O3LYP od OLYP Optimization OPTX Organic Chemistry Organometallics OSINT P86 Parameter-Free passwd PBE PBE0 PBE0-2 PBE0-DH PBE0-QIDH PCM Perdew Perdew-Zunger Perturbation Theory Physics ping PKZB PM6 Polarizability Pople Potassium PowerShell printenv propositional fallacy Proton Affinity ps Psi4 psi4 Puppeteer PW91 PW92 pwd pygxtb Pyscf pyscf Python python Quantum Chemistry r2SCAN Raghavachari Range-Separated Range-Separated Hybrid Reaction Coordinate Reference Research Tools revPBE rlogin rm rmdir Sapporo SCAN SCC-DFTB scp screen Screened Exchange SCS-MP2 Search Operators Security sed Self-Consistent Optimization Semi-empirical Slater SOGGA11 SOGGA11-X Solid State Solid State Physics source ssh-keygen Stewart strings tail tar tcpdump TDDFT tee test tHCTHhyb Theoretical Physics Theory Thermochemistry Third-Row Elements Tight-Binding time toml top touch TPSS TPSSh tr transition state theory Transition States Troubleshooting Truhlar unzip vim Vulnerability Assessment VV10 VWN Vydrov-Scuseria w W4 Theory watch wB97 wB97M-V wB97M(2) wB97X wB97X-2 wB97X-D wB97X-V wc Weak Interactions wget which whoami Windows X3LYP XAlpha xargs Xu XYG3 zip
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