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Linear response excitation energies calculation: *LINEAR with .SINGLE RESIDUE
Single residues of the linear
response function is
computed. Residues of a linear response function correspond to
transition moments and the associated poles
correspond to vertical electronic excitation energies.
In the same RESPONSE CALCULATION THESE EXCITATION PROPERTIES CAN BE CALCULATED
TOGETHER WITH LINEAR RESPONSE PROPERTIES
AND WITH LONG RANGE DISPERSION COEFFICIENTS, BUT NOT
TOGETHER WITH QUADRATIC OR CUBIC RESPONSE.
REQUIRED KEYWORDS:
- .SINGLE RESIDUE REQUIRED TO GET EXCITATION ENERGIES, WITHOUT
THIS KEYWORD THE LINEAR RESPONSE FUNCTION WILL BE EVALUATED, SEE SEC.
.
OPTIONAL KEYWORDS
- .ABCHK SETS UP #MATH1178#
AND #MATH1179# USED IN SOLVING THE
SINGLE RESIDUE LINEAR RESPONSE EQUATION. ONLY FOR DEBUGGING PURPOSES.
- .ABSYM TESTS THE SYMMETRY OF #MATH1180#
AND #MATH1181# IN THE REDUCED SPACE.
ONLY FOR DEBUGGING PURPOSES.
- .ANTTES TEST THE ANTISYMMETRY OF THE SINGLE RESIDUE RESPONSE
VECTOR. ONLY FOR DEBUGGING PURPOSES.
- .DIPLEN
SETS AND TO DIPOLE OPERATORS.
- .DIPLNX/Y/Z
SETS AND TO THE X, Y, OR Z COMPONENT OF THE DIPOLE LENGTH OPERATORS, RESPECTIVELY.
- .DIPMAG
SETS AND TO ANGULAR MOMENTUM OPERATORS.
- .DIPMGX/Y/Z
SETS AND TO THE X, Y, OR Z COMPONENT OF THE ANGULAR MOMENTUM OPERATORS.
- .DIPVEL
SETS AND TO THE DIPOLE VELOCITY OPERATORS.
- .DIPVLX/Y/Z
SETS AND TO THE X, Y, OR Z COMPONENT OF THE DIPOLE VELOCITY
OPERATOR, RESPECTIVELY.
- .MAX IT
READ *, MAXITP
MAXIMUM NUMBER OF ITERATIONS FOR SOLVING THE SINGLE RESIDUE
LINEAR RESPONSE EIGENVALUE EQUATION. DEFAULT IS 60.
- .MAXITO
READ *, MAXITO
MAXIMUM NUMBER OF ITERATIONS IN THE OPTIMAL ORBITAL
ALGORITHM
[21].
DEFAULT IS 5.
- .NSTART
READ (LUCMD,*) (NPPSTV(J),J=1,NSYM)
THE NUMBER OF START VECTORS TO BE USED IN THE
OPTIMIZATION OF THE TRANSITION VECTORS IN EACH SYMMETRY. BY DEFAULT
THIS IS SET EQUAL TO THE NUMBER OF EXCITED STATES THAT HAVE BEEN
REQUESTED THROUGH THE KEYWORD .ROOTS.
IT CAN BE RELEVANT TO MAKE THE NUMBER OF START VECTORS BIGGER,
FOR EXAMPLE IF THE MOLECULE HAS HIGHER SYMMETRY THAN USED IN THE
CALCULATION. IN THIS CASE ONE MIGHT NEED MORE START VECTORS TO
GET A REPRESENTATIVE OF EACH SYMMETRY.
- .NSIMUL
READ (LUCMD,*) (NPPSIM(J),J=1,NSYM)
THE NUMBER OF EIGENVECTORS TO SOLVE SIMULTANEOUSLY IN EACH
SYMMETRY. NORMALLY DECIDED AUTOMATICALLY BY THE PROGRAM DEPENDING ON
AVAILABLE MEMORY AND SIZE OF EIGENVECTORS.
- .PRINT
READ *,IPRPP
SETS PRINT LEVEL FOR SINGLE RESIDUE LINEAR RESPONSE MODULE. DEFAULT IS 2.
- .PROPRT
READ '(A)', LABEL
CALCULATE EITHER SINGLET OR TRIPLET TRANSITION MOMENTS FOR A GIVEN OPERATOR WITH LABEL; LABEL.
(THE CALCULATION OF THE OPERATOR MUST BE SPECIFIED TO THE INTEGRAL
MODULE, SEE SECTION
.)
THIS KEYWORD MAY BE REPEATED FOR DIFFERENT PROPERTIES.
- .QUADMOM
SETS AND TO THE QUADRUPOLE OPERATORS.
- .QUADXX/XY/XZ/YY/YZ/ZZ
SETS AND TO THE XX, XY, XZ, YY, YZ, OR ZZ COMPONENT OF THE
QUADRUPOLE OPERATOR, RESPECTIVELY.
- .RESTPP
RESTART OF SINGLE RESIDUE RESPONSE
CALCULATION. THIS CAN ONLY BE USED IF THE ROOT WHICH IS
SPECIFIED IS THE SAME WHICH WAS USED LAST IN THE PREVIOUS
SINGLE RESIDUE RESPONSE CALCULATION.
- .ROOTS
READ '*',(ROOTS(I) I=1,NSYM)
NUMBER OF ROOTS. THE LINE FOLLOWING THIS OPTION CONTAINS THE NUMBER
OF EXCITED STATES PER SYMMETRY. EXCITATION
ENERGIES ARE CALCULATED FOR EACH STATE AND IF
ANY OPERATORS ARE GIVEN,
SYMMETRY-ALLOWED TRANSITION MOMENTS ARE
CALCULATED BETWEEN THE
REFERENCE STATE AND THE EXCITED STATES.
REMEMBER TO INCREASE .MAXRM IF MANY ROOTS ARE SPECIFIED.
DEFAULT: ONE OF EACH SYMMETRY.
- .SPIN-O
SETS AND TO SPIN-ORBIT OPERATORS.
WARNING: THIS OPTION IMPLIES .TRIPLET AND
FORCES THE EXCITATIONS TO BE OF TRIPLET SYMMETRY,
AND ALL OPERATORS--INCLUDING
E.G. .DIPLEN--WILL BE ASSUMED BY THE PROGRAM TO BE OF TRIPLET SYMMETRY!!
- .SPNORX/Y/Z
SETS AND TO THE X, Y, OR Z COMPONENT OF THE SPIN-ORBIT
OPERATOR, RESPECTIVELY.
WARNING: THIS OPTION IMPLIES .TRIPLET AND
FORCES THE EXCITATIONS TO BE OF TRIPLET SYMMETRY,
AND ALL OPERATORS--INCLUDING
E.G. .DIPLEN--WILL BE ASSUMED BY THE PROGRAM TO BE OF TRIPLET SYMMETRY!!
- .THCPP
READ *, THCPP
THRESHOLD FOR SOLVING THE SINGLE RESIDUE LINEAR RESPONSE EIGENVALUE EQUATION.
DEFAULT IS 1.0D-3; NOTE THAT THIS NUMBER SHOULD BE AT LEAST 10 TIMES
BIGGER THAN THE FINAL GRADIENT NORM IN THE SCF/MCSCF
WAVE FUNCTION OPTIMIZATION, OTHERWISE YOU MAY ENCOUNTER
NUMERICAL PROBLEMS.
THE ACCURACY OF THE POLE (EXCITATION ENERGY) WILL BE
QUADRATIC IN THIS THRESHOLD, THUS THE DEFAULT CORRESPONDS TO APPROXIMATELY
6 DIGITS. THE ACCURACY OF TRANSITION MOMENTS WILL BE LINEAR IN THIS THRESHOLD.
- .TRIPLET CALCULATE TRIPLET EXCITATION ENERGIES AND TRANSITION MOMENTS.
WILL ALSO MAKE A SIMULTANEOUS LINEAR RESPONSE CALCULATION OF TRIPLET SYMMETRY.
- .OLSEN
CI TRIAL VECTORS ARE OBTAINED WITH OLSEN ALGORITHM.
Next: Quadratic response calculation: *QUADRA
Up: Directives for evaluation of
Previous: Linear response calculation: *LINEAR
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Dalton Manual - Release 1.2.1