Features

Ground State-Energy

• CCSD

• CCSDT

• CCSD(T)

• CC2

• CC3

• CCSD(T)(a)

• UCC2

• UCC3

Ground State-Properties

• CCSD

• CC2

• UCC2

• UCC3

Excited State-Energy

• EOM-CCSD (EE, IP, EA, SF)

• EOM-CCSD(T)(a)* (EE, IP, EA, SF)

• EOM-CCSD* (EE, IP, EA, SF)

• EOM-CCSDT (EE)

• EOM-CC2 (EE)

• EOM-UCC2 (EE)

• EOM-UCC3 (EE)

• CIS (EE, IP, EA, SF)

Excited State-Properties

• LR/EOM-CCSD (EE)

• EOM-CC2 (EE)

• EOM-UCC2 (EE)

• EOM-UCC3 (EE)

• EOM-CCSD (IP, EA, SF) without orbital relaxation 

Important Notes

QCUMBRE relies on an interface to provide integrals and a SCF solution.  Currently this is possible via an interfaces with the program packages LONDON, BAGEL, and CFOUR.

Via the interface to CFOUR, calculation are available that exploit the Cholesky decomposition of the two-electron integrals

Orbital Visualisation

A locally developed python script, COrbit19, can be used for visualisation of complex orbitals.