CCENERGY

Computes coupled cluster energies. Called as part of any coupled cluster computation.

(T) CORRECTION ENERGY A-(T) CORRECTION ENERGY A-CCSD(T) CORRELATION ENERGY A-CCSD(T) TOTAL ENERGY AAA (T) CORRECTION ENERGY AAB (T) CORRECTION ENERGY ABB (T) CORRECTION ENERGY BBB (T) CORRECTION ENERGY BRUECKNER CONVERGED CC ALPHA-ALPHA PAIR ENERGIES (array) CC ALPHA-BETA PAIR ENERGIES (array) CC CORRELATION ENERGY CC CORRELATION KINETIC ENERGY CC CORRELATION POTENTIAL ENERGY CC CORRELATION VIRIAL RATIO CC D1 DIAGNOSTIC CC D2 DIAGNOSTIC CC NEW D1 DIAGNOSTIC CC SINGLET PAIR ENERGIES (array) CC T1 DIAGNOSTIC CC TOTAL ENERGY CC TRIPLET PAIR ENERGIES (array) CC VIRIAL RATIO CC2 ALPHA-ALPHA PAIR ENERGIES CC2 ALPHA-BETA PAIR ENERGIES CC2 CORRELATION ENERGY CC2 DIPOLE POLARIZABILITY @ xNM CC2 DIPOLE POLARIZABILITY TENSOR @ xNM CC2 QUADRUPOLE POLARIZABILITY TENSOR @ xNM CC2 ROTATION (LEN) ORIGIN-DEPENDENCE @ xNM CC2 SINGLET PAIR ENERGIES CC2 SPECIFIC ROTATION (LEN) @ xNM CC2 SPECIFIC ROTATION (MVG) @ xNM CC2 SPECIFIC ROTATION (VEL) @ xNM CC2 TOTAL ENERGY CC2 TRIPLET PAIR ENERGIES CC3 ALPHA-ALPHA PAIR ENERGIES CC3 ALPHA-BETA PAIR ENERGIES CC3 CORRELATION ENERGY CC3 SINGLET PAIR ENERGIES CC3 TOTAL ENERGY CC3 TRIPLET PAIR ENERGIES CCSD ALPHA-ALPHA PAIR ENERGIES CCSD ALPHA-BETA PAIR ENERGIES CCSD CORRELATION ENERGY CCSD DIPOLE POLARIZABILITY @ xNM CCSD DIPOLE POLARIZABILITY TENSOR @ xNM CCSD DOUBLES ENERGY CCSD ITERATIONS CCSD OPPOSITE-SPIN CORRELATION ENERGY CCSD QUADRUPOLE POLARIZABILITY TENSOR @ xNM CCSD ROTATION (LEN) ORIGIN-DEPENDENCE @ xNM CCSD SAME-SPIN CORRELATION ENERGY CCSD SINGLES ENERGY CCSD SINGLET PAIR ENERGIES CCSD SPECIFIC ROTATION (LEN) @ xNM CCSD SPECIFIC ROTATION (MVG) @ xNM CCSD SPECIFIC ROTATION (VEL) @ xNM CCSD TOTAL ENERGY CCSD TRIPLET PAIR ENERGIES CCSD(T) CORRELATION ENERGY CCSD(T) TOTAL ENERGY CCname ROOT m (IN h) -> ROOT n (IN i) EINSTEIN A (LEN) CCname ROOT m (IN h) -> ROOT n (IN i) EINSTEIN B (LEN) CCname ROOT m (IN h) -> ROOT n (IN i) OSCILLATOR STRENGTH (LEN) CCname ROOT m (IN h) -> ROOT n (IN i) ROTATORY STRENGTH (LEN) CCname ROOT m (IN h) -> ROOT n (IN i) ROTATORY STRENGTH (VEL) CCname ROOT m (h) -> ROOT n (i) EINSTEIN A (LEN) CCname ROOT m (h) -> ROOT n (i) EINSTEIN B (LEN) CCname ROOT m (h) -> ROOT n (i) OSCILLATOR STRENGTH (LEN) CCname ROOT m (h) -> ROOT n (i) ROTATORY STRENGTH (LEN) CCname ROOT m (h) -> ROOT n (i) ROTATORY STRENGTH (VEL) CCname ROOT m -> ROOT n EINSTEIN A (LEN) CCname ROOT m -> ROOT n EINSTEIN A (LEN) - h TRANSITION CCname ROOT m -> ROOT n EINSTEIN B (LEN) CCname ROOT m -> ROOT n EINSTEIN B (LEN) - h TRANSITION CCname ROOT m -> ROOT n OSCILLATOR STRENGTH (LEN) CCname ROOT m -> ROOT n OSCILLATOR STRENGTH (LEN) - h TRANSITION CCname ROOT m -> ROOT n ROTATORY STRENGTH (LEN) CCname ROOT m -> ROOT n ROTATORY STRENGTH (LEN) - h TRANSITION CCname ROOT m -> ROOT n ROTATORY STRENGTH (VEL) CCname ROOT m -> ROOT n ROTATORY STRENGTH (VEL) - h TRANSITION CCname ROOT n (IN h) CORRELATION ENERGY CCname ROOT n (IN h) TOTAL ENERGY CCname ROOT n (h) CORRELATION ENERGY CCname ROOT n (h) DIPOLE CCname ROOT n (h) QUADRUPOLE CCname ROOT n (h) TOTAL ENERGY CCname ROOT n CORRELATION ENERGY CCname ROOT n CORRELATION ENERGY - h TRANSITION CCname ROOT n DIPOLE CCname ROOT n DIPOLE - h TRANSITION CCname ROOT n QUADRUPOLE CCname ROOT n QUADRUPOLE - h TRANSITION CCname ROOT n TOTAL ENERGY CCname ROOT n TOTAL ENERGY - h TRANSITION CURRENT CORRELATION ENERGY CURRENT ENERGY LCC2 (+LMP2) TOTAL ENERGY LCCSD (+LMP2) TOTAL ENERGY LEFT-RIGHT CC2 EIGENVECTOR OVERLAP LEFT-RIGHT CC3 EIGENVECTOR OVERLAP LEFT-RIGHT CCSD EIGENVECTOR OVERLAP LEFT-RIGHT CCSD(T) EIGENVECTOR OVERLAP MP2 ALPHA-ALPHA PAIR ENERGIES (array) MP2 ALPHA-BETA PAIR ENERGIES (array) MP2 CORRELATION ENERGY MP2 DOUBLES ENERGY MP2 OPPOSITE-SPIN CORRELATION ENERGY MP2 SAME-SPIN CORRELATION ENERGY MP2 SINGLES ENERGY MP2 SINGLET PAIR ENERGIES (array) MP2 TOTAL ENERGY MP2 TRIPLET PAIR ENERGIES (array) SCF TOTAL ENERGY SCS(N)-MP2 CORRELATION ENERGY SCS(N)-MP2 TOTAL ENERGY SCS-CCSD CORRELATION ENERGY SCS-CCSD TOTAL ENERGY SCS-MP2 CORRELATION ENERGY SCS-MP2 TOTAL ENERGY