Function calc::getvibcontri(const SystemData&, int, double, double&, double&, double&, double&)

• Defined in File calc.h

Function Documentation

void calc::getvibcontri(const SystemData &sys, int i, double T, double &tmpZPE, double &tmpheat, double &tmpCV, double &tmpS)

Calculate vibrational contributions for a specific mode.

Computes the thermodynamic contributions from a single vibrational mode including zero-point energy, thermal energy, heat capacity, and entropy.

Parameters:

• sys – SystemData structure with vibrational data

• i – Index of the vibrational mode (0-based)

• T – Temperature in Kelvin

• tmpZPE – [out] Zero-point energy contribution

• tmpheat – [out] Thermal energy contribution

• tmpCV – [out] Constant volume heat capacity contribution

• tmpS – [out] Entropy contribution