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- 4.1. The acrolein molecule.
- . Flowchart for Module Dependencies in MOLCAS
- 6.2. The geometry of the water molecule
- 6.3. Sample input requesting the SCF module to calculate the ground Hartree-Fock energy for a neutral water molecule in C2v symmetry.
- 6.4. Symmetry adapted Basis Functions from a GATEWAY output.
- 6.5. Molecular orbitals from the first symmetry species of a calculation of water using C2v symmetry and a minimal basis set.
- 6.6. Sample input requested by the MBPT2 module tocalculate the MP2 energy for the ground state of the water in C2v symmetry.
- 6.7. Sample input requesting the RASSCF module to calculate the eight-electrons-in-six-orbitals CASSCF energy of the second excited triplet state in the second symmetry group of a water molecule in C2v symmetry.
- 6.8. RASSCF orbital space including keywords and electron occupancy ranges.
- 6.9. RASSCF portion of output relating to CI configurations and electron occupation of natural orbitals.
- 6.10. Sample input requesting the CASPT2 module to calculate the CASPT2 energy of a water molecule in C2v symmetry with one frozen orbital.
- 6.11. Sample input requesting the RASSI module to calculate the matrix elements and expectation values for eight interacting RASSCF states
- 6.12. Sample input requesting the RASSI module to calculate and diagonalize the spin-orbit Hamiltonian the ground and triplet excited state in water.
- 6.13. Sample input containing the files required by the SEWARD, SCF,RASSCF, MOTRA, CCSORT, CCSD, andCCT3 programs to compute the ground state of the HF+ cation.
- 6.14. Sample input requesting the GENANO module toaverage three sets of natural orbitals on the oxygen atom.
- . Fragmentation model of a polynuclear compound. The upper scheme shows a schematic overview of a tetranuclear compund and the resulting four mononuclear fragments obtained by diamagnetic atom substitution method. By this scheme, the neighboring magnetic centers, containing unpaired electrons are computationally replaced by their diamagnetic requivalents. As example, transition metal sites TM(II) are best replaced by either diamagnetic Zn(II) or Sc(III), in function which one is the closest. For lanthanides Ln(III) the same principle is applicable, La(III) or Lu(III) are best suited to replace a given magnetic lanthanide. Individual mononuclear metal framgents are then investigated by common CASSCF/CASPT2/RASSI/SINGLE_ANISO computational method. A single file for each magnetic site, produced by the SINGLE_ANISO run, is needed by the POLY_ANISO code as input.
- 8.2. Pictorial representation of GAS active space.
- 8.3. Pictorial representation of the low-lying energy structure of a single-molecule magnet. A qualitative performance picture of the investigated single-molecular magnet is estimated by the strengths of the transition matrix elements of the magnetic moment connecting states with opposite magnetizations (n+ -> n-). The height of the barrier is qualitatively estimated by the energy at which the matrix element (n+ -> n-) is large enough to induce significant tunnelling splitting at usual magnetic fields (internal) present in the magnetic crystals (0.01 - 0.1 Tesla). For the above example, the blocking barrier closes at the state (8+ -> 8-).
- 10.1. Sample input of the SEWARD program for the magnesium porphirin molecule in the D2h symmetry
- 10.2. 1,3-cyclopentadiene
- 10.3. Twisted biphenyl molecule
- 10.5. Reactant
- 10.6. Product
- 10.7. Transition state
- 10.8. Dimethylcarbene to propene reaction path
- 10.9. Dimethylcarbene atom labeling
- 10.10. Thiophene
- 10.11. Radial extent of the Rydberg orbitals
- 10.12. Guanine
- 10.13. N,N-dimethylaminobenzonitrile (DMABN)
- 10.14. Partition of a valence basis set using the ECP's library
- 10.15. Sample input required by SEWARD and SCF programs to compute the SCF wave function of HAt using a relativistic ECP
- 10.16. Sample input for an embedded core potential for a shell of potassium cations
- 10.17. Sample input for a SCF geometry optimization of the
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