Computational Chemistry Tools
Browse all available computational chemistry tools.
Available tools
- Atomic Center Coordinate Reference Tool Calculate atomic center coordinate reference from explicit caller-supplied inputs.
- Atomic Coordinate Unit Label Label one supplied 3D atomic coordinate with its declared unit without performing coordinate or unit conversion.
- Atomic Force Zero Reference Gap Tool Calculate atomic force zero reference gap from explicit caller-supplied inputs.
- Basis Exponent Length Unit Factor Tool Gaussian exp(-alpha*r²) exponent conversion when the target length unit has the supplied size in source units.
- Basis Function Count Contribution Tool Expand explicitly supplied shell/function counts without inventing a basis-set table.
- Computational Chemistry: Basis Shell Cartesian Spherical Count Tool Count Cartesian or real spherical Gaussian basis functions for one explicit angular-momentum shell, without contractions, spin doubling or a molecular basis inventory.
- Conformer Degeneracy Weight Term Tool Return a log Boltzmann weight from compatible supplied energy units and positive degeneracy.
- Density Matrix Occupation Diagonal Term Scale a supplied orthonormal-basis density-matrix diagonal element by an explicit occupation multiplier; no overlap-population analysis is performed.
- Electronic Energy Reference Offset Compute a signed electronic-energy offset in an explicitly shared energy unit without converting methods or reference states.
- Electronic Structure Spin Contamination Gap Subtract target S(S+1) from a supplied expectation of spin squared expressed in hbar-squared units for an explicit integer or half-integer spin.
- Frequency Scaling Mode Term Apply an explicit positive scale factor to a signed computed vibrational frequency, preserving imaginary-mode sign conventions.
- Geometry Step Force Energy Sign Return one first-order potential-energy change contribution -F·dx from explicit force and displacement components.
- Hartree Fock Orbital Gap Unit Calculate a supplied virtual-minus-occupied orbital-energy gap in hartree and electronvolts using an explicit conversion constant.
- Internal Coordinate Dihedral Period Wrap Wrap a supplied dihedral angle in degrees to the half-open interval from -180 to 180.
- Molecular Bond Length Residual Describe signed and squared bond-length residuals against an explicit target in the same length unit.
- Molecular Cell Fractional Coordinate Component Compute one unwrapped fractional coordinate for an explicitly orthogonal simulation-cell axis without applying a triclinic transformation.
- Molecular Charge Electron Count Parity Tool Return only electron-count parity from supplied nuclear charges, atom counts and net charge; not a spin-state prediction.
- Molecular Trajectory Frame Time Label Map an explicit trajectory frame index to a uniformly spaced time origin without reading a trajectory file.
- Nuclear Charge Electron Balance Tool Balance exact supplied atomic numbers, counts and charge against a decimal electron-count witness.
- Orbital Occupation Parity Tool Count supplied spatial-orbital occupations of zero, one or two electrons without inferring spin states.
- Orbital Occupation Spin Budget Tool Sum per-orbital alpha/beta occupancies and compare supplied electron/spin budgets; no spin-state assignment.
- Orbital Occupation Spin Label Label explicit spin-resolved orbital occupations, allowing fractional occupations without inferring an electronic state.
- Periodic Image Half Cell Tie Token Tool One-dimensional minimum-image displacement under an explicit exact-half-cell convention.
- Plane Wave Cutoff Wavevector Pair Solve E=hbar² k²/(2m) for a supplied nonnegative plane-wave cutoff using explicit compatible constants.
- Quantum Chemistry Basis Primitive Count Sum explicitly supplied per-shell primitive counts without expanding angular components or contractions.
- Single Center Angular Momentum Label Label supplied angular momentum l using s through g or explicit l=n and report the 2l+1 spherical-function count.
- Spin Density Grid Cell Factor Tool Calculate spin density grid cell factor from explicit caller-supplied inputs.
- Vibrational Frequency Imaginary Token Format an explicitly supplied vibrational frequency magnitude and imaginary-mode flag without inferring molecular stability.