List of Tables
List of Figures
The acrolein molecule.
Flowchart for Module Dependencies in MOLCAS
The geometry of the water molecule
Sample input requesting the SCF module to calculate the ground Hartree-Fock energy for a neutral water molecule in
Symmetry adapted Basis Functions from a GATEWAY output.
Molecular orbitals from the first symmetry species of a calculation of water using C
symmetry and a minimal basis set.
Sample input requested by the MBPT2 module tocalculate the MP2 energy for the ground state of the water in C
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 C
RASSCF orbital space including keywords and electron occupancy ranges.
RASSCF portion of output relating to CI configurations and electron occupation of natural orbitals.
Sample input requesting the CASPT2 module to calculate the CASPT2 energy of a water molecule in C
symmetry with one frozen orbital.
Sample input requesting the RASSI module to calculate the matrix elements and expectation values for eight interacting RASSCF states
Sample input requesting the RASSI module to calculate and diagonalize the spin-orbit Hamiltonian the ground and triplet excited state in water.
Sample input containing the files required by the SEWARD, SCF,RASSCF, MOTRA, CCSORT, CCSD, andCCT3 programs to compute the ground state of the HF
Sample input requesting the GENANO module toaverage three sets of natural orbitals on the oxygen atom.
Pictorial representation of GAS active space.
Sample input of the SEWARD program for the magnesium porphirin molecule in the D
Twisted biphenyl molecule
Dimethylcarbene to propene reaction path
Dimethylcarbene atom labeling
Radial extent of the Rydberg orbitals
Partition of a valence basis set using the ECP's library
Sample input required by SEWARD and SCF programs to compute the SCF wave function of HAt using a relativistic ECP
Sample input for an embedded core potential for a shell of potassium cations
Sample input for a SCF geometry optimization of the (
List of Tables