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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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