TURBOMOLE Modules => Escf and Egrad => Topic started by: ccsdt on April 28, 2009, 01:56:39 PM

Title: uncoupled polarizabilities
Post by: ccsdt on April 28, 2009, 01:56:39 PM
Is it possible to print the uncoupled polarizabilties in Turbomole
(hessians A and B being just the orbital energy differences)?
If I am not mistaken they should be available right at the beginning of
an RPA(TDHF) iteration and Turbomole would just have to print them
out then or to stop directly with no iterations made (the latter
doesn't seem to work with a modification of the control keys).
Title: Re: uncoupled polarizabilities
Post by: christof.haettig on September 14, 2009, 09:24:46 AM
No. Not that I' am aware of.