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MulTiwFn-skills
MulTiwFn-skills contient 4 skills collectées depuis yuyukurikawa, avec une couverture métier par dépôt et des pages de détail sur le site.
Skills dans ce dépôt
Automatic ESP electrostatic potential surface analysis and figure generation for computational chemistry. Use when the user includes --ESP or asks for ESP/MEP/electrostatic-potential surface analysis, Multiwfn ESP cube generation, or publication-style ESP molecular surface rendering from local wavefunction files such as .fchk, .fch, .wfn, .wfx, .molden, .mwfn, .cube, .cub, .xyz, .mol, .sdf, .pdb, or .mol2.
Automatic molecular orbital visualization for computational chemistry. Use when the user includes --MO or asks for HOMO, LUMO, orbital number, molecular orbital, MO cube, frontier orbital, or publication-style front/side orbital views from local wavefunction files such as .fchk, .fch, .wfn, .wfx, .molden, .mwfn, .cube, .cub, .xyz, .mol, .sdf, .pdb, or .mol2.
Multiwfn aromaticity and electron-delocalization workflow skill. Use when the user includes --aromatic or asks for aromaticity, antiaromaticity, NICS, ICSS, HOMA, HOMAc, HOMER, Bird index, multicenter bond order, MCI, AV1245, PDI, FLU, FLU-pi, PLR, ITA aromaticity, Shannon aromaticity, ring critical point properties, ELF/LOL pi analysis, or LOLIPOP from SMILES, structures, wavefunction files, Gaussian NMR outputs, or Multiwfn outputs.
Generate Gaussian and ORCA quantum-chemistry input files from user-provided SMILES strings using RDKit for single-conformer 3D structure generation, Multiwfn for geometry injection, resource-aware templates, and a curated benchmark rule library. Use when the user asks for Gaussian .gjf/.com or ORCA .inp input generation, SMILES-to-input workflows, automatic method/basis recommendation, or computational task setup with cores, memory, charge, multiplicity, and task type.