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46.1 Options

The possible options and extrapolation methods are:

BASIS=basissets

Specify as set of correlation consistent basis sets, separated by colons.

PROC=procname

Specify a procedure to run the energy calculations

STARTCMD=command

Start command for the energy calculations: the sequence of commands from STARTCMD and the current EXTRAPOLATE is run. STARTCMD must come before the extrapolate command in the input.

METHOD=key

Specifies a keyword to define the extrapolation function, see section 46.2.

METHOD_C=key

Specifies a keyword to define the extrapolation function for the correlation energy, see section 46.2.

METHOD_R=key

Specifies a keyword to define the extrapolation function for the reference energy, see section 46.2.

VARIABLE=name

Specifies a variable name; this variable should contain the energies to be extrapolated.

ETOT=variable

Provide the total energies in variable (a vector with the same number of energies as basis sets are given) If only ETOT but not EREF is given, the total energy is extrapolated.

EREF=variable

Provide the reference energies to be extrapolated in variable (a vector with the same number of energies as basis sets are given)

ECORR=variable

Provide the correlation energies to be extrapolated in variable (a vector with the same number of energies as basis sets are given)

ECORRD=variable

Provide the Davidson corrected correlation energies to be extrapolated in variable (a vector with the same number of energies as basis sets are given). If both ECORR and ECORRD are given, both will be extrapolated.

MINB=number

First basis set to be used for extrapolation (default 1)

MAXB=number

Last basis set to be used for extrapolation (default number of basis sets)

NPR=number

If given, the last NPR values are used for extrapolating the reference energy. NPR must be smaller or equal to the number of basis sets.

NPC=number

If given, the last NPC values are used for extrapolating the reference energy. NPC must be smaller or equal to the number of basis sets.

XR=array

Provide a vector of exponents to be used for defining the extrapolation functional for the reference energy when using the LX functional.

XC=array

Provide a vector of exponents to be used for defining the extrapolation functional for the correlation energy when using the LX functional.

PR=array

Provide the constant $p$ to be used for defining the extrapolation functional for the reference energy.

PC=array

Provide the constant $p$ to be used for defining the extrapolation functional for the correlation energy.

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