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Re^6: How to check atom sp-character from output file

Luca Maidich

Dear Leira,
in your file (cpd.out) you don't see the section "MOLECULAR ORBITALS" because in the $STATPT block you have set the keyword NPRT=-2 which, reading from the manual, it prints the internuclear distances at the starting point and at the last point (respectively indicated as 0 and L) but never prints the orbitals. I suggest you to use the default values NPRT=0. For more informations please refer to the manual available at this link (Manuals section of the Firefly website).

Please also find attached a screenshot from my computer displaying that looking for the string "MOLECULAR ORBITALS" in the output I sent to you (neutro-PBE0-SVP.log) leads to the section I mentioned. I suggest you to try to modify NPRT keyword in your input file and see if it displays this section.

Kind Regards

This message contains the 146 kb attachment
[ screenshot_output_file.png ] Screenshot highlighting MO section in an output file.

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