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Debug Options for the Derivative Programs

The following menu deals only with some debug options for grad. Use them with caution, each of them can produce lots of useless output:

------------------------------------------------------------------------
 derivative debug options '$drvdebug'
------------------------------------------------------------------------
 option  |status| description :
------------------------------------------------------------------------
 disp1e  |   F   | display 1e contributions to desired derivatives
 only1e  |   F   | calculate 1e contributions to desired derivatives only
 debug1e |   F   | display 1e shell contributions to desired derivatives
         |       |  (WARNING : this produces large outputs!)
 debug2e |   F   | display 2e shell contributions to desired derivatives
         |       |  (WARNING : this produces VERY large  outputs!)
 debugvib|   F   | debug switch for vibrational analysis (force only)
 notrans |   F   | disable transfer relations (gradient only!)
 novirial|   F   | disable virial scaling invariance in basis set
         |       |  optimizations (gradient only)
------------------------------------------------------------------------
 use <opt> for enabling, -<opt> for disabling option <opt>
 <&> will bring you back to GENERAL MENU without more changes
 <RETURN> OR * OR q(uit) WILL TERMINATE THIS MENU


As there is no need to use these options normally and the menu text is self-explaining, no further description will be given. Note that all options are logical switches and may be enabled and disabled the same way as shown for the last menu. Entering * will bring you to the last derivative submenu.



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