Firefly and PC GAMESS-related discussion club

Learn how to ask questions correctly  
We are NATO-free zone

Re^3: Printing MP2 natural orbitals in the output file (to be used for visualization)

Alex Granovsky

Dear Evgeniy,

this is basically what I had suggested in my post.
In brief, you need to add the following instructions to your input:

 $contrl exetyp=check $end
 $guess guess=moread norb=the_overall_number_of_AOs prtmo=.t. asis=.t.   $end

and copy the appropriate $vec group from the punch file to your input.

The problem is that the version of ChemCraft I use is not capable
to properly detect and read in initial guess orbitals.
This is why I need to cheat a bit and insert some lines from the
standard header of a plain RHF check run to name these orbitals
"Eigenvectors" and make the resulting output looks like RHF calculations.

Maybe this problem is already solved in newer ChemCraft versions,
I did not check this.

All the best,

On Wed Apr 12 '17 12:04pm, GrEv wrote
>Dear Alex,

>Thanks for your response.
>Just in case, Grigoriy Andrienko (the author of Chemcraft) gave me a hint how to dump orbitals, dumped in the punch file, to the output file. One should insert the
>orbitals of interest as guess orbitals in the new input file, insert GUESS=MOREAD, EXETYP=CHECK and NPRINT=2, and then run such an input file. The guess orbitals will be dumped to the output file. This way seems to be easier (at least for me).

>Best regards,

>On Tue Apr 11 '17 7:39pm, Alex Granovsky wrote

>>There is no an possibility to dump MP2 (as well as CIS/TDHF/TDDFT NOs)
>>to the output file. You can visualize MP2 NOs using the same strategy as described here:


>>for visualization of state-specific/state-averaged CIS/TDHF/TDDFT NOS.

>>Kind regards,
>>Alex Granovsky
>>On Fri Apr 7 '17 4:07pm, GrEv wrote

>>>I am interested in visualization of MP2 natural orbitals from an MP2 calculation. The orbitals are printed in the punch file but not in the output file. Should I use some print option to print them in the output?

>>>Best regards,

[ Previous ] [ Next ] [ Index ]           Fri Apr 21 '17 4:58pm
[ Reply ] [ Edit ] [ Delete ]           This message read 113 times