tcal 3.0 Release Notes

New features

• Added support for transfer integrals between different orbital levels with -nlevel option
• Added support for atomic pair transfer analysis between different orbital levels with -napta option
• Added support for heterodimer calculations with -hetero option to specify the number of atoms in the first monomer
• Added ability to skip specific Gaussian calculations with -skip option

Changes

• execute() → _execute() and made it a private method

Improvements

• Added better error handling for Gaussian calculations
• Enhanced matrix printing format with better alignment and headers
• Added checks for log file extensions (.log/.out)
• Improved atomic pair transfer analysis output formatting
• Improved handling of basis functions with separate tracking of NBsUse parameter
• Modified matrix operations to handle different sized basis sets between monomers
• Added support for heterodimer calculations with different numbers of atoms
• Fixed matrix dimension handling for heterodimers
• Fixed monomer file creation for heterodimers
• Added separate tracking of number of atoms for each monomer (n_atoms1, n_atoms2)