How To Perform a Calculation

As presently no gradients are available, only single–point calculations are possible:

Select in define within the menu pnocc
- the wavefunction model (submenu pnoccsd),
- frozen core options (submenu freeze),
- an auxiliary basis for $cbas (submenu cbas),
- the amount of main memory (option memory),
Do an SCF calculation using either the dscf or the ridft module.
Invoke the pnoccsd program on the command line or with a batch script.

The minimal input for the $pnoccsd data group needed for a PNO-CCSD(T) calculation is just:

   $pnoccsd
      tolpno 1.d-7
      ccsd(t)

To active the direct mode, use the keyword

   $pnoccsd
      direct