Basic

Molecule

Settings for the target molecule.

The total number of resulting spatial orbitals must be 220 or less.

Coordinate

The molecular structure is specified with Cartesian coordinates [Å]. A line in the input should take the form element_symbol x y z

Basis

The basis set is specified from the drop down menu. Currently, sto-3g, 6-31G, and 6-31G* basis sets are available. (cf. https://pyscf.org/_modules/pyscf/gto/basis.html )

SCF Settings

Settings for the self-consistent field (SCF) calculation.

Multiplicity

Target spin multiplicity $2S+1$ is specified with an integer. Values should be consistent with the number of active electrons (Number of electrons).

Charge

Charge of the target molecule is specified with an integer. The unit is the elementary charge ($e$).

Active space

Settings for the active space used in the calculation. The active space is spanned by all Slater determinants with the number of the active orbitals ($N_o$) and the number of the active electrons ($N_e$). The electronic Hamiltonian is constructed as an operator acting on this space.

Input values should satisfy $2N_o \geq N_e$.

Number of electrons

Number of electrons ($N_e$) in the active space is specified with an integer. The value should be integer and greater than zero.

Number of orbitals

Number of orbitals ($N_o$) in the active space is specified with an integer. The value should be integer and greater than zero.

The number of orbitals in the active space must be 7 or less.