Dear ADF users

I am doing ZORA spin orbit calculations and need the "SFO MO coefficients" for this calculation, but
I do not get anything under that section in the output:

*************************
* SFO MO coefficients *
*************************
       === A1 ===

       === E:1 ===

       === E:2 ===

       === T1:1 ===
....

If I carry out the same calculation without spin orbit, the section looks as follows:

> *************************
> * SFO MO coefficients *
> *************************
>
>
>
> === A1 ===
> MOs expanded in CFs+SFOs
> ========================
>
> The SFOs have been characterized in an earlier part of output.
> To deduce the bonding / antibonding nature of SFO combinations in an MO, consider the products
> of the coefficients AND THE OVERLAP between the SFOs (may be NEGATIVE). The SFO overlap matrix
> is printed later, in the SFO Populations section.
>
> (The CF coefficients are not printed)
>
> MOs : 1 2 3 4 5 6 7 8 9 10
>
> 8 -0.0295 0.3396 0.3866 6.6551 4.5995 -2.4376 -7.4529 2.3506 1.4064 -5.0719
> 9 -0.0143 -0.0027 -0.1366 2.0522 3.1796 0.1876 -2.2319 0.1683 -0.8032 -1.0526
> 10 -0.0155 -0.0280 0.0636 0.2137 0.1811 -0.8516 0.1474 -0.7131 0.0997 -0.0790
>.....

Is there a key to print this information or where can I find it in the tape21 file after using
dmpkf?

Thank you very much in advance
Any hint is greatly appreciated

Best regards

Pio Bättig
Received on 2003-05-13 09:59:21