`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 51.2.
`METHOD_C`=*key*- Specifies a keyword to define the extrapolation function for the correlation energy, see section 51.2.
`METHOD_R`=*key*- Specifies a keyword to define the extrapolation function for the reference energy, see section 51.2.
`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 to be used for defining the extrapolation functional for the reference energy.
`PC`=*array*- Provide the constant to be used for defining the extrapolation functional for the correlation energy.

manual quickstart instguide update basis

molpro@molpro.net 2018-06-18