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Re^2: Printing MP2 natural orbitals in the output file (to be used for visualization)


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,

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