This method keyword requests a Brueckner Doubles calculation [73,74].
T
Requests a Brueckner Doubles calculation with a triples contribution [73] added. BD-T is a synonym for BD(T).
TQ
Requests a Brueckner Doubles calculation with triples and quadruples contributions [64] added.
FC
This indicates "frozen-core," and it implies that inner-shells are excluded from the correlation calculation. This is the default calculation mode. See FC for full information.
MaxCyc=n
Specifies the maximum number of cycles.
Analytic energies, numerical gradients, and numerical frequencies.
The BD energy appears in the output labeled E(CORR), following the final correlation iteration:
DE(CORR)= -.55299518D-01 E(CORR)= -.75019628089D+02
The energy is given in Hartrees. If triples (or triples and quadruples) were requested, the energy including these corrections appears after the above:
Brueckner Doubles with Triples and Quadruples (BD(TQ)) ======================================================== Saving the triples amplitudes on disk, using 192 words of disk. T4(aaa)= .00000000D+00 T4(aab)= -.40349028D-04 T4(abb)= -.40349028D-04 T4(bbb)= .00000000D+00 Time for triples= .10 seconds. Disk space used for TT scratch files : 512 words E5TTaaa = .00000000D+00E5TTaab = -.12350750D-04 E5TTabb = -.12350750D-04 E5TTbbb = .00000000D+00 E5TT = -.24701500D-04 E5TQ2 = .68473650D-05 EQQ2 = -.44495423D-04 DE5 = -.62349557751D-04 BD(TQ) = -.75019771137D+02
The section gives information about the computation of the non-iterative triples and quadruples correction. The final energy appears in the last line, labeled BD(TQ).