I’ll mention that I absolutely could use some help digging up syntax for isotopes for input generators.
- CP2K
- Dalton
- GAMESS
- GAMESS-UK
- Gaussian (e.g., add
C(Iso=13)to the atom symbol - ORCA (e.g., add
M <mass>to the end of the XYZ line - Molpro
- NWChem
- Psi
- PySCF
- Q-Chem
- Terachem