TURBOMOLE Users Forum

TURBOMOLE Modules => ccsdf12 => Topic started by: prasanta13 on September 08, 2023, 01:00:54 PM

Title: CCSD single and doubles amplitudes
Post by: prasanta13 on September 08, 2023, 01:00:54 PM

How can I obtain the CCSD singles and doubles amplitudes? I need them to create a 2particle density matrix.

Title: Re: CCSD single and doubles amplitudes
Post by: christof.haettig on March 24, 2024, 05:02:11 PM

The file with the singles amplitudes can be read and converged to ASCII with the ricctools program. But there is no such option yet for the doubles amplitudes.