HOMO-1 and LUMO+1 energies

Subin Adhikari

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Mar 12, 2024, 1:51:01 AMMar 12

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Dear all,

I could calculate the frontier molecular orbitals but the energies of HOMO-1 and LUMO+1 levels are not present. Please let me know the keywords or other directives to use to calculate the energies of other adjacent orbitals also.

Thank you.

Regards,

Subin Adhikari

Edoardo Aprà

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Mar 12, 2024, 1:17:48 PMMar 12

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Could you provide more details about this issue by providing the input and output files?

Subin Adhikari

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Mar 12, 2024, 5:54:29 PMMar 12

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Hi,

The input and output files are attached.

Thank you.

SA

9JU.out

9JU.in

Edoardo Aprà

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Mar 13, 2024, 8:18:02 PMMar 13

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HOMO-1

$ grep 'Vector 113' 9JU.out

Vector 113 Occ=1.000000D+00 E=-2.247129D-01

LUMO+1

$ grep 'Vector 116' 9JU.out

Vector 116 Occ=0.000000D+00 E=-4.554044D-03

Subin Adhikari

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Mar 14, 2024, 4:30:25 AMMar 14

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Thank you for the info.

SA

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