Restringe the number of occupied LMO in the analysis of the J-coupling in terms of pairs of occupied and virtual orbitals (.SOS )
I'm trying to do an analysis of the J-coupling based in pairs of occupied and virtual localized molecular orbitals, with the code
**DALTON INPUT
.RUN PROPERTIES
**WAVE FUNCTIONS
.HF
**PROPERTIES
.LOCALI
.SPIN-SPIN
*TRPRSP
.MAXRED
3000
*LINRES
.MAXRED
3000
*EXCITA
.MAXRED
3000
*LINRES
.MAXRED
3000
*RESPON
.MAXRED
3000
*SPIN-SPIN
.SOS
.SELECT
2
7 8
*LOCALI
.FOSBOY
.FBOVIR
*END OF DALTON INPUT
(the *MAXRED keyword depends on the basis set and the molecule I'm studding, 1,2 difluorethane cc-pVDZ)
BASIS
cc-pVDZ
C2F2H4 molecule. Basis: cc-pVDZ
Atomtypes=3 Angstrom NoSymmetry
Charge=6.0 Atoms=2
C1 0.0000027840 -0.0000020156 0.7647696389
C2 -0.0000023761 0.0000017425 -0.7647638280
Charge=1.0 Atoms=4
H1 0.0000044467 -1.0265602958 1.1687399473
H2 0.8890282899 0.5132777256 1.1687402156
H3 -0.0000018126 1.0265601512 -1.1687337840
H4 -0.8890296464 -0.5132749495 -1.1687343145
Charge=9.0 Atoms=2
F1 -0.8890218879 0.5132759420 1.1687443491
F2 0.8890202024 -0.5132783004 -1.1687402745
This code run just fine, but the problem is that the calculation takes a long time (several days, with 32 processors). There is a way to restring the number of occupied orbitals with which the program calculates the contributions of pairs of occupied-virtual orbitals to the J-coupling? I'm only interested in the analysis of just a few occupied localized molecular orbitals.
Edited by Jógvan Magnus Haugaard Olsen