**WAVE FUNCTIONS

Purpose:

Specification of which wave function calculation is to be performed.

Primary keywords, listed in the order the corresponding modules will be executed by the program (if the keyword is set):

.HF

Restricted closed-shell or one open-shell Hartree-Fock calculation. The occupied orbitals, optimization control etc. are specified in the "*SCF INPUT" submodule. Note: you cannot specify both ".HF" and ".DFT" keywords.

.DFT

READ (LUINP,'(A80)) LINE
Restricted closed-shell, one open-shell or high-spin spin-restricted Kohn-Sham density functional theory calculation. On the following line you must specify which functional to use. The occupied orbitals, optimization control etc. are specified in the "*SCF INPUT" submodule shared with the ".HF" option. The DFT specific input options are collected in the "*DFT INPUT" input submodule. Note: you cannot specify both ".HF" and ".DFT" keywords.

.MP2

Møller-Plesset second-order perturbation theory calculation. Requires ".HF" or previously calculated canonical Hartree-Fock orbitals.

(".FC MVO" in "*SCF INPUT"

Calculation of modified virtual SCF orbitals based on the potential determined by the keyword (see comments below). The occupied SCF orbitals are not modified. Note that this keyword is not located in this module but in the "*SCF INPUT" submodule. It is mentioned here to make clear at what point this transformation will be performed, if requested.

.CI

Configuration interaction calculation.

.MCSCF

Multiconfigurational self-consistent field (MCSCF) calculation.

.NEVPT2

Multireference second-order perturbation theory calculation.

.CC

Coupled-cluster calculation. Automatically activates Hartree-Fock (".HF"). After the Hartree-Fock calculation, the CCIS CALLED TO DO A COUPLED CLUSTER (RESPONSE) CALCULATION. FOR FURTHER INPUT OPTIONS FOR THE CCSEE SECTION .

.CC ONLY

SKIP THE CALCULATION OF A HARTREE-FOCK WAVE FUNCTION, AND START DIRECTLY IN THE COUPLED CLUSTER PART. CONVENIENT FOR RESTARTS IN THE COUPLED CLUSTER MODULE.

SECONDARY KEYWORDS (IN ALPHABETICAL ORDER):

.FLAGS

READ (LUINP,NMLSIR)
READ NAMELIST $NMLSIR ... $END
ONLY FOR DEBUGGING. SET INTERNAL CONTROL FLAGS DIRECTLY. USAGE IS NOT DOCUMENTED.

.INTERFACE

WRITE THE "SIRIFC" INTERFACE FILE FOR POST-PROCESSING PROGRAMS.

.PRINT

READ (LUINP,*) IPRSIR
GENERAL SIRIUS PRINT LEVEL AND DEFAULT FOR ALL OTHER PRINT PARAMETERS IN THIS MODULE.

.RESTART

RESTART SIRIUS, THE SIRIUS RESTART FILE (SIRIUS.RST) MUST BE AVAILABLE

.STOP

READ (LUINP,'(A20)') REWORD
TERMINATE SIRIUS ACCORDING TO THE INSTRUCTION GIVEN ON THE FOLLOWING LINE. THREE STOP POINTS ARE DEFINED:

1. " AFTER INPUT"

2. " AFTER MO-ORTHONORMALIZATION"

3. " AFTER GRADIENT" (ONLY FOR MCSCF AND 2ND-ORDER HF OR DFT)

.TITLE

READ (LUINP,'(A)') TITLE(NTIT) ANY NUMBER OF TITLE LINES (UNTIL NEXT LINE BEGINNING WITH "." OR "*" PROMPT). UP TO 6 TITLE LINES WILL BE SAVED AND USED IN THE OUTPUT, ADDITIONAL LINES WILL BE DISCARDED.

.WESTA

WRITE THE "SIRIFC" INTERFACE FILE FOR THE WESTA POST-PROCESSING PROGRAM.