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MOLCAS manual:
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- . Modules in MOLCAS which benefit from parallel processing.
- 6.1. Symmetries available in MOLCAS including generators, MOLCAS keywords and symmetry elements.
- 6.2. Examples of types of wave functions obtainable using the RAS1 and RAS3 spaces in the RASSCF module.
- . Classification of the spherical harmonics in the group.
- . Classification of the spherical harmonics and orbitals in the C2v group.
- 10.3. MOLCAS labeling of the spherical harmonics.
- . Resolution of the species in the C2v species.
- . Classification of the spherical harmonics in the groupa.
- . Classification of the spherical harmonics and orbitals in the D2h groupa.
- . Resolution of the species in the D2h species.
- 10.8. Geometrical parameters for the ground state of acrolein
- 10.9. Bond distances (Å) and bond angles (deg) ofdimethylcarbene, propene, and their transition statea
- 10.10. Total (au) and relative (Kcal/mol, in braces) energies obtained at the differenttheory levels for the reaction path from dimethylcarbene to propene
- 10.11. Mulliken's population analysis (partial charges) for the reaction path from dimethylcarbene to propene. MRCI wave functions.
- 10.12. Selection of active spaces in thiophene.
- 10.13. Labeling for the configurations in caspt2.
- 10.14. Excitation energies and reference weights of thiophene for different level shift values.
- . CASSCF and CASPT2 excitation energies (eV), oscillator strengths (f),dipole moments ((D)), and transition moment directions () of singlet valence excited states of guaninea. The Rydberg orbitals have not been included in the active space.
- . CASSCF and CASPT2 excitation energies (eV), oscillator strengths (f), dipole moments ((D)), and transition moment directions () of singlet valence excited states of guaninea,b. The Rydberg orbitals have been first included in the active space and then deleted.
- 10.17. Ground state CASSCF energies for DMABN with different cavity sizes.
- 10.18. Ground state CASSCF energies for different translations with respect to the initial position of of the DMABN molecule in a 13.8 au cavity.
- 10.19. Ground state CASSCF energies for DMABN with different cavity sizes. The molecule position in the cavity has been optimized.
- 10.20. Vertical excitation energies/eV (solvatochromic shifts) of s-trans acrolein in gas-phase and in aqueous solution
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