TURBOMOLE Users Forum

Forum General => Miscellaneous => Topic started by: luyj on July 12, 2015, 08:30:25 PM

Title: Basis set modification after 'blowup'
Post by: luyj on July 12, 2015, 08:30:25 PM

Hello,

I am trying to calculate core excitations. It has proven beneficial to augment the atom where the excitation is carried out with many diffuse basis functions. First I used a medium sized basis to converge the core hole. After that the diffuse functions get added to the already existing basis (witch worked just fine).
Now my first question: Is it possible using Turbomole to find and delete linear dependent basis functions? And second: Can I diagonalize the resulting Kohn-Sham matrix without starting a new calculation as it is unlikely to converge in the diffuse basis?

Thanks in advance!
Jan-Niclas

Title: Re: Basis set modification after 'blowup'
Post by: christof.haettig on September 30, 2015, 10:37:33 AM

1) TURBOMOLE has currently no option to remove linear dependencies from the basis set.
2) as much as I know, there is also no save option to stop a DFT calculation after the first diagonalization step and print the orbital energies