Hi,
I am trouble calculating the Fermi Contact hyperfine parameter in a single point calculation. The scf works, but the code crashes when trying to calculate properties. My error is as follows:
hnd_efgmap: geom_tag_to_element failed 0
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current input line :
111: task scf property
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There is an error related to the specified geometry
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My input is as follows:
start diamant
title "diamond cluster singlet"
geometry units au
bq1 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
C2 9.937248767834E-01 -1.008578280545E+00 -1.008578280545E+00
C3 9.937248767834E-01 1.008578280545E+00 1.008578280545E+00
C4 -9.941365062687E-01 -1.008970179113E+00 1.008970179113E+00
C5 -9.941365062687E-01 1.008970179113E+00 -1.008970179113E+00
C6 1.803000275000E+00 1.803000275000E+00 0.000000000000E+00
C7 -1.803000275000E+00 -1.803000275000E+00 0.000000000000E+00
C8 1.803000275000E+00 0.000000000000E+00 1.803000275000E+00
C9 0.000000000000E+00 -1.803000275000E+00 1.803000275000E+00
C10 -1.803000275000E+00 0.000000000000E+00 -1.803000275000E+00
C11 0.000000000000E+00 1.803000275000E+00 -1.803000275000E+00
C12 0.000000000000E+00 1.803000275000E+00 1.803000275000E+00
C13 -1.803000275000E+00 0.000000000000E+00 1.803000275000E+00
C14 -1.803000275000E+00 1.803000275000E+00 0.000000000000E+00
C15 0.000000000000E+00 -1.803000275000E+00 -1.803000275000E+00
C16 1.803000275000E+00 0.000000000000E+00 -1.803000275000E+00
C17 1.803000275000E+00 -1.803000275000E+00 0.000000000000E+00
C18 2.704500412500E+00 9.015001375000E-01 -9.015001375000E-01
C20 -9.015001375000E-01 -2.704500412500E+00 -9.015001375000E-01
C21 2.704500412500E+00 -9.015001375000E-01 9.015001375000E-01
C22 9.015001375000E-01 -2.704500412500E+00 9.015001375000E-01
C23 -9.015001375000E-01 -9.015001375000E-01 -2.704500412500E+00
C24 9.015001375000E-01 9.015001375000E-01 -2.704500412500E+00
C25 9.015001375000E-01 -9.015001375000E-01 2.704500412500E+00
C26 9.015001375000E-01 2.704500412500E+00 -9.015001375000E-01
C27 -2.704500412500E+00 -9.015001375000E-01 -9.015001375000E-01
C28 -9.015001375000E-01 9.015001375000E-01 2.704500412500E+00
C29 -9.015001375000E-01 2.704500412500E+00 9.015001375000E-01
C30 -2.704500412500E+00 9.015001375000E-01 9.015001375000E-01
C31 0.000000000000E+00 0.000000000000E+00 3.606000550000E+00
C32 0.000000000000E+00 3.606000550000E+00 0.000000000000E+00
C33 -3.606000550000E+00 0.000000000000E+00 0.000000000000E+00
C34 0.000000000000E+00 0.000000000000E+00 -3.606000550000E+00
C35 0.000000000000E+00 -3.606000550000E+00 0.000000000000E+00
C36 3.606000550000E+00 0.000000000000E+00 0.000000000000E+00
H37 2.495820598028E+00 2.495820598028E+00 6.928203230275E-01
H38 -2.495820598028E+00 -2.495820598028E+00 6.928203230276E-01
H39 2.495820598028E+00 6.928203230275E-01 2.495820598028E+00
H40 -6.928203230276E-01 -2.495820598028E+00 2.495820598028E+00
H41 -2.495820598028E+00 6.928203230276E-01 -2.495820598028E+00
H42 -6.928203230276E-01 2.495820598028E+00 -2.495820598028E+00
H43 6.928203230276E-01 2.495820598028E+00 2.495820598028E+00
H44 -2.495820598028E+00 -6.928203230276E-01 2.495820598028E+00
H45 -2.495820598028E+00 2.495820598028E+00 -6.928203230276E-01
H46 6.928203230276E-01 -2.495820598028E+00 -2.495820598028E+00
H47 2.495820598028E+00 -6.928203230276E-01 -2.495820598028E+00
H48 2.495820598028E+00 -2.495820598028E+00 -6.928203230276E-01
H49 3.397320735528E+00 1.594320460528E+00 -1.594320460528E+00
H50 -1.594320460528E+00 -3.397320735528E+00 -1.594320460528E+00
H51 3.397320735528E+00 -1.594320460528E+00 1.594320460528E+00
H52 1.594320460528E+00 -3.397320735528E+00 1.594320460528E+00
H53 -1.594320460528E+00 -1.594320460528E+00 -3.397320735528E+00
H54 1.594320460528E+00 1.594320460528E+00 -3.397320735528E+00
H55 1.594320460528E+00 -1.594320460528E+00 3.397320735528E+00
H56 1.594320460528E+00 3.397320735528E+00 -1.594320460528E+00
H57 -3.397320735528E+00 -1.594320460528E+00 -1.594320460528E+00
H58 -1.594320460528E+00 1.594320460528E+00 3.397320735528E+00
H59 -1.594320460528E+00 3.397320735528E+00 1.594320460528E+00
H60 -3.397320735528E+00 1.594320460528E+00 1.594320460528E+00
H61 -6.928203230276E-01 -6.928203230276E-01 4.298820873028E+00
H62 6.928203230276E-01 6.928203230276E-01 4.298820873028E+00
H63 -6.928203230276E-01 4.298820873028E+00 -6.928203230276E-01
H64 6.928203230276E-01 4.298820873028E+00 6.928203230276E-01
H65 -4.298820873028E+00 6.928203230276E-01 -6.928203230276E-01
H66 -4.298820873028E+00 -6.928203230276E-01 6.928203230276E-01
H67 -6.928203230276E-01 6.928203230276E-01 -4.298820873028E+00
H68 6.928203230276E-01 -6.928203230276E-01 -4.298820873028E+00
H69 -6.928203230276E-01 -4.298820873028E+00 6.928203230276E-01
H70 6.928203230276E-01 -4.298820873028E+00 -6.928203230276E-01
H71 4.298820873028E+00 6.928203230276E-01 6.928203230276E-01
H72 4.298820873028E+00 -6.928203230276E-01 -6.928203230276E-01
end
charge 0
basis
bq S
3048.0 0.001826
456.4 0.01406
103.7 0.06876
29.23 0.2304
9.349 0.4685
3.189 0.3628
bq SP
3.665 -0.3959 0.2365
0.7705 1.216 0.8606
C S
3048.0 0.001826
456.4 0.01406
103.7 0.06876
29.23 0.2304
9.349 0.4685
3.189 0.3628
C SP
3.665 -0.3959 0.2365
0.7705 1.216 0.8606
H S
3.42525091 0.15432897
0.62391373 0.53532814
0.16885540 0.44463454
end
scf
uhf
singlet
diis
end
property
hyperfine 35 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36
end
task scf property
Regards,
Jacques
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