35.12 Variables set by the F12 programs

The following variables are set by the F12 programs:

`ENERGR`- Reference energy. This includes the perturbative CABS singles correction if computed.
`ENERGY`- Total energy of the requested method (including the F12 and singles corrections).
`ENERGY(1)`and`ENERGY(2)`hold the F12A and F12B values, respectively (if both are computed). `ENERGC`- Total CCSD-F12 energies in ccsd-f12 or uccsd-f12 calculations.
`ENERGC(1)`and`ENERGC(2)`hold the F12A and F12B values, respectively (if both are computed). The difference of`ENERGY`and`ENERGC`is the triples energy contribution. `ENERGT`- Triples energy contribution. This is a vector. The corresponding methods are stored in
`METHODT`(strings). `EMP2`- Total MP2 energy (excluding F12 correction, but including the singles correction).
`EMP2_SCS`- Total SCS-MP2 energy (excluding F12 correction, but including the singles correction).
`EMP2_SING`- Singlet MP2 correlation energy (excluding F12 correction).
`EMP2_TRIP`- Triplet MP2 correlation energy (excluding F12 correction).
`EMP2_STRONG`- Strong pair contribution to the LMP2 correlation energy (where applicable).
`EMP2_CLOSE`- Close pair contribution to the LMP2 correlation energy (where applicable).
`EMP2_WEAK`- Weak pair contribution to the LMP2 correlation energy (where applicable).
`EMP2_DIST`- Distant pair F12 contribution to the LMP2-F12 correlation energy (where applicable).
`EF12`- F12 contribution to the MP2-F12 correlation energy for the requested ansatz.
`EF12S`- F12 contribution to the MP2-F12 correlation energy using EBC approximation for the requested ansatz.
`EF12D`- F12 contribution to the MP2-F12 correlation energy using EBC approximation and diagonal (DX) approximation for the requested ansatz.
`EF12_SING`- Singlet F12 contribution to the MP2-F12 correlation energy for the requested ansatz.
`EF12_TRIP`- Triplet F12 contribution to the MP2-F12 correlation energy for the requested ansatz.
`EF12_STRONG`- Strong pair F12 contribution to the LMP2-F12 correlation energy (where applicable).
`EF12_CLOSE`- Close pair F12 contribution to the LMP2-F12 correlation energy (where applicable).
`EF12_WEAK`- Weak pair F12 contribution to the LMP2-F12 correlation energy (where applicable).
`EF12_DIST`- Distant pair F12 contribution to the LMP2-F12 correlation energy (where applicable).
`EF12_SCS`- F12 contribution to the MP2-F12 correlation energy for the requested ansatz.
`EF12_SINGLES`- Total CABS singles contribution (in closed-shell case equal to
`EF12_RHFRELAX`). `EF12_RHFRELAX`- CABS singles correction of the reference energy (only the spin-free contribution is used).
`ANSATZ`- The requested ansatz (string variable)

In case of doubt or problems, try in a test calculation

`SHOW,ENERG*,EMP2*,EF12*`

This should show all relevant variables that exist. Note that system variables are internally stored with an underscore as a prefix, and this may be shown by the SHOW command. The variables can be accessed with or without underscore (but if the user defines a variable with the same name then the underscore is needed to access the system variable and not the user variable).

molpro@molpro.net 2019-06-17