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Next: 20.2 Specifying the wavefunction Up: 20 THE CI PROGRAM Previous: 20 THE CI PROGRAM   Contents   Index   PDF

20.1 Introduction

The internally contracted MRCI program is called by the CI command. This includes as special cases single reference CI, CEPA, ACPF, MR-ACPF and MR-AQCC. For closed-shell reference functions, a special faster code exists, which can be called using the CISD, QCI, or CCSD commands. This also allows to calculate Brueckner orbitals for all three cases (QCI and CCSD are identical in this case).

The explicitly correlated variant is called by the command MRCI-F12, see section 20.8.

With no further input cards, the wavefunction definition (core, closed, and active orbital spaces, symmetry) corresponds to the one used in the most recently done SCF or MCSCF calculation. By default, a CASSCF reference space is generated. Other choices can be made using the OCC, CORE, CLOSED, WF, SELECT, CON, and RESTRICT cards. The orbitals are taken from the corresponding SCF or MCSCF calculation unless an ORBITAL directive is given. The wavefunction may be saved using the SAVE directive, and restarted using START. The EXPEC directive allows to compute expectation values over one-electron operators, and the TRAN directive can be used to compute transition matrix elements for one-electron properties. Natural orbitals can be printed and saved using the NATORB directive.

For excited state calculations see STATE, REFSTATE, and PROJECT.



Next: 20.2 Specifying the wavefunction Up: 20 THE CI PROGRAM Previous: 20 THE CI PROGRAM   Contents   Index   PDF

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