Firefly and PC GAMESS-related discussion club
Learn how to ask questions correctly
Re^6: How to check atom sp-character from output file
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 http://classic.chem.msu.su/gran/gamess/Firefly_input_rev002.pdf (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.
| ||This message contains the 146 kb attachment|
[ screenshot_output_file.png ] Screenshot highlighting MO section in an output file.
Mon May 27 '13 10:53am
This message read 748 times