% B3LYP optimization of water
optimize: yes
method: KS (xc = B3LYP)
basis: 3-21G*
molecule:
    O    0.172   0.000   0.000
    H    0.745   0.000   0.754
    H    0.745   0.000  -0.754

Comments begin with a % and continue to the end of the line. Basis set names containing special characters, such as a space or parentheses, must be quoted inside a pair of double quotes. The accepted keywords are:

molecule

Gives the atoms types and coordinates. The following options can be used

bohr

The coordinates are given in Bohr.

angstrom

The coordinates are given in Angstroms.

charge

This option can be given after an "element x y z" quadruple. This will override the charge on the atom. For example, (charge = 0) can be given for the ghost atoms in a counterpoise correction calculation.

multiplicity

Gives the multiplicity of the molecule. The default is 1.

optimize

If yes, then an optimization will be performed. The default is no. The following options can be given.

cartesian

Use Cartesian coordinates.

internal

Use internal coordinates.

redundant

Use redundant internal coordinates.

gradient

If yes, then a gradient calculation will be performed. The default is no.

frequencies

If yes, then the frequencies will be obtained. The default is no.

charge

Specificies the charge on the molecule. The default is 0.

method

Specifices the method. There is no default and the possible values are:

HF

Hartree-Fock. Unrestricted HF is used if multiplicity > 1

RHF

Restricted Hartree-Fock.

UHF

Unrestricted Hartree-Fock.

KS

Kohn-Sham. Unrestricted KS is used if multiplicity > 1

RKS

Restricted Kohn-Sham.

UKS

Unrestricted Kohn-Sham.

MP2

Second order Moeller-Plesset perturbation theory. Only available for multiplicity = 1.

ZAPT2

Z-averaged perturbation theory. Only available for multiplicity > 1. No gradient, optimization, or frequencies are possible.

The following options are valid with the KS, RKS, and UKS methods:

grid

Specifies the grid to be used for numerical integrations. The following values can be given:

xcoarse

coarse

medium

fine

xfine

ultrafine

xc

Specifies the exchange-correlation functional. There is no default. See the table in the StdDenFunctional class documentation for the possible values.

basis

Specifies the basis set. There is no default. See the table in the GaussianBasisSet class documentation for the available basis sets.

restart

Set to yes to restart an optimization. The default is no.

checkpoint

Set to no to not save checkpoint files during an optimization. The default is yes.

symmetry

Specifices the Schoenflies symbol of the point group of the molecule. The default is auto, which will cause to program to find the highest order Abelian subgroup of the molecule.

docc

Gives the number of doubly occupied orbitals in each each irreducible representation in a parenthesized list. The symmetry must be specified and not be auto. The method must be restricted.

socc

Gives the number of single occupied orbitals in each each irreducible representation in a parenthesized list. The symmetry must be specified and not be auto. The method must be restricted.

alpha

Gives the number of alpha occupied orbitals in each each irreducible representation in a parenthesized list. The symmetry must be specified and not be auto. The method must be unrestricted.

beta

Gives the number of beta occupied orbitals in each each irreducible representation in a parenthesized list. The symmetry must be specified and not be auto. The method must be unrestricted.

frozen_docc

Gives the number of frozen core orbitals. Can be either a single integer or a parenthesized list giving the frozen core orbitals in each irreducible representation. In the latter case the symmetry must be given and not be auto.

frozen_uocc

Gives the number of frozen virtual orbitals. Can be either a single integer or a parenthesized list giving the frozen virtual orbitals in each irreducible representation. In the latter case the symmetry must be given and not be auto.