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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)
Variables corresponding to EF12_* exist also for EF12S_* and EF12D_*.

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).


Next: 36 THE FULL CI Up: 35 EXPLICITLY CORRELATED METHODS Previous: 35.11 DF-LMP2-F12 calculations with   Contents   Index   PDF

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molpro@molpro.net 2018-01-23