More detailed Orbital print options

[Aqsa Zahid Shaikh]

Hey everyone, 

I am trying to reproduce some previous results and I need to check the contribution of each basis function while running an rhf calculation. In the previous version, I would see natural orbitals something like this,

ELECTRON ORBITALS ================= Orb Occ Energy Couls-En Coefficients 1 1s 1 1s 1 1s 1 1s 1 1s 1 1s 1 1s 1 1s 1 1s 1 1s 1.1 2 -0.6868 -2.6761 0.000632 -0.003869 0.018802 -0.100419 0.424086 -0.768783 -0.091887 0.557048 0.587790 0.186273 2.1 0 0.1620 -0.7518 -0.002470 0.012448 -0.041312 0.133036 -0.418370 0.880367 -1.005671 1.809521 -4.075166 3.094760 3.1 0 0.8947 0.3702 -0.007071 0.033829 -0.095930 0.195060 -0.279887 0.893988 -4.293778 9.209138 -8.402119 2.938460

Which allowed me to see the coefficient for each basis function (eg, for 1st function in 1s it is -0.6868 etc).

Now the orbitals are printed somewhate like this,

ELECTRON ORBITALS

 =================

  Orbital  Occupation    Energy    Cen Mu Typ  Coefficients

    1.1     2.00000    -0.61154     1  6  s   -0.48542    1  8  s    0.45250    1  9  s    0.60887

    2.1     0.00000     0.15637     1  5  s   -0.32319    1  6  s    0.74926    1  7  s   -0.95984    1  8  s    1.84403

                                    1  9  s   -4.11899    1 10  s    3.08192

    3.1     0.00000     0.87884     1  4  s    0.25424    1  5  s   -0.45917    1  6  s    1.06286    1  7  s   -4.14046

                                    1  8  s    8.82415    1  9  s   -8.04200    1 10  s    2.80611

    4.1     0.00000     3.03045     1  3  s    0.37071    1  4  s   -1.03878    1  5  s    3.09927    1  6  s   -8.19388

                                    1  7  s   13.31931    1  8  s  -11.84559    1  9  s    6.23436    1 10  s   -1.66050

From the above output, I am not able to see the contribution of all the s functions (even if it is too small, I need to know it.)

Is there any way I can update print option in my rhf block to get complete description like in the previous version?

Any help will be greatly appreciated.

Thank you!

[peterso...@gmail.com]

Use the THRPRINT threshold:

 

To get everything:

 

thresh,THRPRINT=0.0

 

the default is 0.25.

 

regards,  -Kirk

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