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Input description

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A prerequisite for any SOPPA calculation is that the calculation of the MP2 energy and wavefunction is invoked by the keyword .MP2 in the **WAVE FUNCTIONS input module. Furthermore in the **PROPERTIES or **RESPONSE input modules it has to be specified by the keyword .SOPPA that a SOPPA calculation of the properties should be carried out.

A typical input file for a SOPPA calculation of the indirect nuclear spin-spin coupling constants of a molecule will be:

**DALTON INPUT
.RUN PROPERTIES
**WAVE FUNCTIONS
.HF
.MP2
**PROPERTIES
.SOPPA
.SPIN-S
**END OF DALTON INPUT

whereas as typical input file for the calculation of triplet excitation energies with the **RESPONSE module will be:

**DALTON INPUT
.RUN RESPONSE
**WAVE FUNCTIONS
.HF
.MP2
**RESPONSE
.TRPFLG
.NOITRA
.SOPPA
*LINEAR
.SINGLE RESIDUE
.ROOTS
 4
**END OF DALTON INPUT

The .NOITRA keyword has the effect that the transformation of the two electron integrals necessary for a MP2 and SOPPA calculation is only perfomed once in the **WAVE FUNCTIONS module.

A prerequisite for any SOPPA(CCSD) calculation is that the calculation of the CCSD amplitudes for the SOPPA program is invoked by the keyword .CC in the **WAVE FUNCTIONS input module together with the .SOPPA(CCSD) option in the *CC INPUT section. Furthermore, in the **PROPERTIES or **RESPONSE input modules it has to specified by the keyword .SOPPA(CCSD) that a SOPPA(CCSD) calculation of the properties should be carried out.

A typical input file for a SOPPA(CCSD) calculation of the indirect nuclear spin-spin coupling constants of a molecule will be:

**DALTON INPUT
.RUN PROPERTIES
**WAVE FUNCTIONS
.HF
.CC
*CC INPUT
.SOPPA(CCSD)
**PROPERTIES
.SOPPA(CCSD)
.SPIN-S
**END OF DALTON INPUT

whereas as typical input file for the calculation of triplet excitation energies with the **RESPONSE module will be:

**DALTON INPUT
.RUN RESPONSE
**WAVE FUNCTIONS
.HF
.CC
*CC INPUT
.SOPPA(CCSD)
**RESPONSE
.TRPFLG
.SOPPA(CCSD)
*LINEAR
.SINGLE RESIDUE
.ROOTS
 4
**END OF DALTON INPUT

Next: NEVPT2 calculations Up: SOPPA and SOPPA(CCSD) calculations Previous: General considerations Contents Index

Dalton Manual - Release 1.2.1