- .ALLCOM
- Requests that all paramagnetic
spin-orbit
right-hand sides are to be calculated in one batch, and not for each
symmetry-independent center at a time which is the default. This will
slightly speed up the calculation, at the cost of significantly larger
memory requirements.
- .FCKPRI
READ (LUCMD,*) IPRFCK
Set print level for the calculation of derivative Fock matrices. Read
one more line specifying print level. The default is the value of
IPRDEF in the general input module.
- .FCKSKI
- Skip the derivative Fock matrix contributions
to the right-hand sides. This will give wrong results for all
properties depending on right hand sides. Mainly for debugging purposes.
- .FCKTES
- Test the Fock matrices. Mainly for debugging
purposes.
- .FSTTES
- Test one-index transformation of derivative
Fock matrices.
- .GDHAM
- Write out differentiated Hamiltonian and
differentiated Fock matrices to file for use in post-DALTON PROGRAMS.
- .GDYPRI
READ (LUCMD,*) IPRGDY
SET PRINT LEVEL FOR THE CALCULATION OF THE Y-MATRIX APPEARING IN THE
REORTHONORMALIZATION TERMS, AS FOR INSTANCE IN
REF. [21]. DEFAULT IS THE VALUE OF IPRALL
DEFINED BY THE .PRINT KEYWORD. IF
THIS HAS NOT BEEN SPECIFIED, THE DEFAULT IS THE VALUE OF IPRDEF
FROM THE GENERAL INPUT SECTION.
- .GDYSKI
- SKIP THE CALCULATION OF THE LOWEST-ORDER
REORTHONORMALIZATION CONTRIBUTIONS TO THE SECOND-ORDER MOLECULAR
PROPERTIES. THIS WILL GIVE WRONG RESULTS FOR THESE PROPERTIES. MAINLY
FOR DEBUGGING PURPOSES.
- .INTPRI
READ (LUCMD, *) IPRINT, IPRNTA, IPRNTB, IPRNTC, IPRNTD
SET PRINT LEVEL FOR THE DERIVATIVE INTEGRAL CALCULATION FOR A PARTICULAR SHELL
QUADRUPLET. READ ONE MORE LINE CONTAINING PRINT LEVEL AND THE FOUR
SHELL INDICES. THE PRINT LEVEL IS CHANGED FROM THE DEFAULT
FOR THIS QUADRUPLET ONLY. DEFAULT VALUE IS THE VALUE OF IPRDEF
FROM THE GENERAL INPUT MODULE. NOTE THAT THE PRINT LEVEL OF ALL SHELL
QUADRUPLETS CAN BE CHANGED BY THE KEYWORD .PRINT .
- .INTSKI
- SKIP THE CALCULATION OF DERIVATIVE INTEGRALS.
THIS WILL GIVE WRONG RESULTS FOR THE TOTAL MOLECULAR HESSIAN. MAINLY
FOR DEBUGGING PURPOSES.
- .NODC
- DO NOT CALCULATE CONTRIBUTIONS FROM THE INACTIVE
ONE-ELECTRON DENSITY MATRIX. THIS WILL GIVE WRONG RESULTS FOR THE
TOTAL MOLECULAR PROPERTY. MAINLY FOR DEBUGGING PURPOSES.
- .NODDY
- TEST THE ORBITAL PART OF THE RIGHT-HAND SIDE.
THE RUN WILL NOT BE ABORTED. MAINLY FOR DEBUGGING PURPOSES.
- .NODPTR
- THE TRANSFORMATION OF THE TWO-ELECTRON DENSITY
MATRIX IS BACK-TRANSFORMED TO ATOMIC ORBITAL BASIS USING A
NODDY-ROUTINE FOR COMPARISON.
- .NODV
- DO NOT CALCULATE CONTRIBUTIONS FROM THE ACTIVE
ONE-ELECTRON DENSITY MATRIX. THIS WILL GIVE WRONG RESULTS FOR THE
MOLECULAR PROPERTY. MAINLY FOR DEBUGGING PURPOSES.
- .NOFD
- DO NOT CALCULATE THE CONTRIBUTION FROM THE
DIFFERENTIATED FOCK-MATRICES TO THE TOTAL RIGHT-HAND SIDE. THIS WILL
GIVE WRONG RESULTS FOR THE REQUESTED MOLECULAR PROPERTY. MAINLY FOR
DEBUGGING PURPOSES.
- .NOFS
- DO NOT CALCULATE THE CONTRIBUTION TO THE TOTAL
RIGHT-HAND SIDE FROM THE ONE-INDEX TRANSFORMED FOCK-MATRICES WITH THE
DIFFERENTIATED CONNECTION MATRIX. THIS WILL GIVE WRONG RESULTS FOR
THE REQUESTED MOLECULAR PROPERTY. MAINLY FOR DEBUGGING PURPOSES.
- .NOH1
- DO NOT CALCULATE THE CONTRIBUTION FROM THE
ONE-ELECTRON TERMS TO THE TOTAL RIGHT-HAND SIDE. THIS WILL GIVE WRONG
RESULTS FOR THE REQUESTED PROPERTY. MAINLY FOR DEBUGGING PURPOSES.
- .NOH2
- DO NOT CALCULATE THE CONTRIBUTION FROM THE
TWO-ELECTRON TERMS TO THE TOTAL RIGHT-HAND SIDE. THIS WILL GIVE WRONG
RESULTS FOR THE REQUESTED MOLECULAR PROPERTY. MAINLY FOR DEBUGGING
PURPOSES.
- .NOORTH
- DO NOT CALCULATE THE ORBITAL REORTHONORMALIZATION
CONTRIBUTION (THE ONE-INDEX TRANSFORMED CONTRIBUTIONS) TO THE TOTAL
RIGHT-HAND SIDE. THIS WILL GIVE WRONG RESULTS FOR THE REQUESTED
MOLECULAR PROPERTY. MAINLY FOR DEBUGGING PURPOSES.
- .NOPV
- DO NOT CALCULATE CONTRIBUTIONS FROM THE TWO-ELECTRON
DENSITY MATRIX. THIS WILL GIVE WRONG RESULTS FOR THE REQUESTED
MOLECULAR PROPERTY. MAINLY FOR DEBUGGING PURPOSES.
- .NOSSF
- DO NOT CALCULATE THE CONTRIBUTION TO THE TOTAL
RIGHT-HAND SIDE FROM THE DOUBLE-ONE-INDEX
TRANSFORMATION BETWEEN THE DIFFERENTIATED CONNECTION MATRIX AND THE
FOCK-MATRIX. THIS OPTION WILL ONLY AFFECT THE CALCULATION OF THE MOLECULAR
HESSIAN, AND WILL GIVE A WRONG RESULT FOR THIS. MAINLY FOR DEBUGGING
PURPOSES.
- .PRINT
READ (LUCMD,) IPRALL
SET PRINT LEVELS. READ ONE MORE LINE CONTAINING THE PRINT LEVEL FOR
THIS PART OF THE CALCULATION. THIS WILL BE THE DEFAULT PRINT
LEVEL IN THE CALCULATION OF DIFFERENTIATED TWO-ELECTRON INTEGRALS,
DIFFERENTIATED FOCK-MATRICES, DERIVATIVE
OVERLAP MATRICES, TWO-ELECTRON DENSITY AND DERIVATIVE INTEGRAL
TRANSFORMATION, AS WELL AS IN THE CONSTRUCTION OF THE RIGHT-HAND SIDES.
TO SET THE PRINT LEVEL IN EACH OF THESE PARTS INDIVIDUALLY, SEE THE
KEYWORDS .FCKPRI, .GDYPRI, .INTPRI,
.PTRPRI AND .TRAPRI.
- .PTRPRI
READ (LUCMD,) IPRTRA
SET PRINT LEVEL FOR THE TWO-ELECTRON DENSITIES TRANSFORMATION. READ
ONE MORE LINE CONTAINING PRINT LEVEL.
DEFAULT VALUE IS THE VALUE OF IPRDEF FROM THE GENERAL INPUT
MODULE. NOTE ALSO THAT THIS PRINT LEVEL IS ALSO CONTROLED BY THE KEYWORD
.PRINT .
- .PTRSKI
- SKIP TRANSFORMATION OF ACTIVE TWO-ELECTRON
DENSITY MATRIX. THIS WILL GIVE WRONG RESULTS FOR THE TOTAL
SECOND-ORDER MOLECULAR PROPERTY. MAINLY FOR DEBUGGING PURPOSES.
- .RETURN
- STOP AFTER THE SHELL QUADRUPLET SPECIFIED
UNDER
.INTPRI ABOVE. MAINLY FOR DEBUGGING PURPOSES.
- .SDRPRI
READ (LUCMD,) IPRSDR
SET THE PRINT LEVEL IN THE CALCULATION OF THE DIFFERENTIATED CONNECTION
MATRIX. READ ONE MORE LINE CONTAINING THE PRINT LEVEL. DEFAULT
VALUE IS THE VALUE GIVEN BY THE KEYWORD .PRINT . IF THIS
KEYWORD HAS NOT BEEN GIVEN, THE DEFAULT IS THE VALUE OF IPRDEF
GIVEN IN THE GENERAL INPUT MODULE.
- .SDRSKI
- DO NOT CALCULATE THE DIFFERENTIATED CONNECTION
MATRICES. THIS WILL GIVE WRONG RESULTS FOR PROPERTIES CALCULATED WITH
PERTURBATION DEPENDENT BASIS SETS. MAINLY FOR DEBUGGING PURPOSES.
- .SDRTES
- THE DIFFERENTIATED CONNECTION MATRICES WILL BE
TRANSFORMED AND PRINTED IN ATOMIC ORBITAL BASIS. MAINLY FOR DEBUGGING
PURPOSES.
- .SIRPR4
READ (LUCMD, *) IPRI4
SIRIUS`OUTPUT UNIT 4'' PRINT LEVEL. READ ONE MORE LINE SPECIFYING
PRINT LEVEL. DEFAULT IS 0.
- .SIRPR6
READ (LUCMD, *) IPRI6
SIRIUS`OUTPUT UNIT 6'' PRINT LEVEL. READ ONE MORE LINE SPECIFYING
PRINT LEVEL. DEFAULT IS 0.
- .SKIP
- SKIP THE CALCULATION OF RIGHT-HAND SIDES. THIS
WILL GIVE WRONG VALUES FOR THE REQUESTED SECOND-ORDER PROPERTIES.
MAINLY FOR DEBUGGING PURPOSES.
- .SORPRI
READ (LUCMD,*) IPRSOR
SET PRINT LEVEL FOR THE TWO-ELECTRON DENSITY MATRIX SORTING. READ ONE
MORE LINE CONTAINING PRINT LEVEL. DEFAULT VALUE IS THE VALUE OF
IPRDEF FROM THE GENERAL INPUT MODULE.
- .STOP
- STOP THE THE ENTIRE CALCULATION AFTER FINISHING
THE CONSTRUCTION OF THE RIGHT-HAND SIDE. MAINLY FOR DEBUGGING PURPOSES.
- .TIME
- PROVIDE DETAILED TIMING BREAKDOWN FOR THE
TWO-ELECTRON INTEGRAL CALCULATION.
- .TRAPRI
READ (LUCMD,*) IPRTRA
SET PRINT LEVEL FOR THE DERIVATIVE INTEGRALS TRANSFORMATION. READ ONE MORE
LINE SPECIFYING PRINT LEVEL. DEFAULT IS THE VALUE OF
IPRDEF FROM THE GENERAL INPUT MODULE. NOTICE THAT THE DEFAULT PRINT
LEVEL IS ALSO AFFECT BY THE KEYWORD .PRINT .
- .TRASKI
- SKIP TRANSFORMATION OF DERIVATIVE INTEGRALS.
MAINLY FOR DEBUGGING PURPOSES.
- .TRATES
- TESTING OF DERIVATIVE INTEGRAL
TRANSFORMATION. THE CALCULATION WILL NOT BE ABORTED. MAINLY FOR
DEBUGGING PURPOSES.
