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21 lines
944 B
Plaintext
21 lines
944 B
Plaintext
5 ! Nsort
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2 1 1 4 2 ! Mult(Nsort)
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3 ! lmax
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complex ! choice of angular harmonics
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0 0 0 0 ! l included for each sort
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0 0 0 0 ! If split into ireps, gives number of ireps. for a given orbital (otherwise 0)
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cubic ! choice of angular harmonics
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0 0 2 0 ! l included for each sort
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0 0 0 0 ! If split into ireps, gives number of ireps. for a given orbital (otherwise 0)
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0 ! SO flag
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complex ! choice of angular harmonics
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0 0 0 0 ! l included for each sort
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0 0 0 0 ! If split into ireps, gives number of ireps. for a given orbital (otherwise 0)
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complex ! choice of angular harmonics
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0 0 0 0 ! l included for each sort
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0 0 0 0 ! If split into ireps, gives number of ireps. for a given orbital (otherwise 0)
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complex
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0 0 0 0
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0 0 0 0
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-0.088 0.43 ! 0.40 gives warnings, 0.043 gives occ 1.996
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