MPQC 2.3.1
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The simple input format consists of keywords followed by a ":" followed by a value. The keywords are case sensitive. The values might be modified by options found in parenthesis. For example, the following input performs an optimization of water using density functional theory with the B3LYP exchange-correlation functional:
% B3LYP optimization of water optimize: yes method: KS (xc = B3LYP) basis: 3-21G* molecule: (angstrom) 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:
Gives the atoms types and coordinates. The following options can be used
Gives the multiplicity of the molecule. The default is 1.
If yes, then an optimization will be performed. The default is no. The following options can be given.
If yes, then a gradient calculation will be performed. The default is no.
If yes, then the frequencies will be obtained. The default is no.
Specificies the charge on the molecule. The default is 0.
Specifices the method. There is no default and the possible values are:
The following options are valid with the KS, RKS, and UKS methods:
The following options are valid with the MP2-R12/A and MP2-R12/A' methods. These options are mutually exclusive:
The following options are valid with the MP2-R12/A' method:
Specifies the basis set. There is no default. See the table in the GaussianBasisSet class documentation for the available basis sets.
Specifies the auxiliary basis set for MP2-R12 methods. There is no default. See the table in the GaussianBasisSet class documentation for the available basis sets.
Set to yes to restart an optimization. The default is no.
Set to no to not save checkpoint files during an optimization. The default is yes.
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.
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.
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.
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.
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.
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.
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.
Gives a hint for the amount of memory in bytes that can be used. This is typically a lower bound, more memory will be used in practice and the exact amount cannot be precisely controlled. The format is a fixed or floating point number optionally followed (without spaces) by one of the following suffixes: KB, MB, GB, KIB, MIB, or GIB.