List of Tables

• . Symmetries available in 5.0 including generators, MOLCAS keywords and symmetry elements.
• . Examples of types of wave functions obtainable using the RAS1 and RAS3 spaces in the RASSCF module.
• 4.1. Classification of the spherical harmonics in the $C_{{\infty }v}$ group.
• 4.2. Classification of the spherical harmonics and $D_{{\infty }h}$ orbitals in the $C_{2v}$ group.
• . MOLCAS labeling of the spherical harmonics.
• 4.4. Resolution of the $C_{{\infty }v}$ species in the $C_{2v}$ species.
• 4.5. Classification of the spherical harmonics in the $D_{{\infty }h}$ group$^a$.
• 4.6. Classification of the spherical harmonics and $D_{{\infty }h}$ orbitals in the $D_{2h}$ group$^a$.
• 4.7. Resolution of the $D_{{\infty }h}$ species in the $D_{2h}$ species.
• 4.8. Selection of active spaces in thiophene.
• 4.9. Labeling for the configurations in caspt2.
• 4.10. Excitation energies and reference weights of thiophene for different level shift values.
• 4.11. CASSCF and CASPT2 excitation energies (eV), oscillator strengths (f), dipole moments ($\mu$(D)), and transition moment directions ($\Theta$) of singlet valence excited states of guanine$^a$. The Rydberg orbitals have not been included in the active space.
• 4.12. CASSCF and CASPT2 excitation energies (eV), oscillator strengths (f), dipole moments ($\mu$(D)), and transition moment directions ($\Theta$) of singlet valence excited states of guanine$^{a,b}$. The Rydberg orbitals have been first included in the active space and then deleted.
• 4.13. Ground state CASSCF energies for DMABN with different cavity sizes.
• 4.14. Ground state CASSCF energies for different translations with respect to the initial position of of the DMABN molecule in a 13.8 au cavity.
• 4.15. Ground state CASSCF energies for DMABN with different cavity sizes. The molecule position in the cavity has been optimized.
• 4.16. Excitation energies and dipole moments for the 2$^1$A$_1$ state of DMABN in different media.
• 4.17. Bond distances (Å) and bond angles (deg) of dimethylcarbene, propene, and their transition state$^{a}$
• 4.18. Total (au) and relative (Kcal/mol, in braces) energies obtained at the different theory levels for the reaction path from dimethylcarbene to propene
• 4.19. Mulliken's population analysis (partial charges) for the reaction path from dimethylcarbene to propene. MRCI wave functions.