How To Perform a Calculation

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

Select in define within the menu cc

and for CCSD(F12) calculations in addition

By default a CCSD(F12) with ansatz 2 and geminal amplitudes fixed by the cusp conditions is performed. To switch to the computationally more efficient recommended CCSD(F12*) approximation add to the input group $rir12 the line

     ccsdapprox  ccsd(f12*)  

The auxiliary JK basis must be chosed in menu rijk and the exponent for the correlation function must set by editing the $lcg data group of the control file.

Do an SCF calculations using either the dscf or the ridft module.
Invoke the ccsdf12 program on the command line or with a batch script.