TURBOMOLE Users Forum

TURBOMOLE Modules => Define => Topic started by: jzstdo on June 10, 2011, 12:33:13 PM

Title: nonadiabatic coupling vector
Post by: jzstdo on June 10, 2011, 12:33:13 PM

Hi，How to calculate the nonadiabatic coupling vector with the new version 6.3，there seems no document in the manual. ???

Title: Re: nonadiabatic coupling vector
Post by: uwe on December 02, 2011, 11:53:57 AM

Hi,

add

$nacme

to the control file (and optionally activate weight derivatives in $dft to improve accuracy of the quadrature).

Then run excited state gradient calculation with egrad as usual. egrad will then run in the non-adiabatic mode, the resulting gradients and nonadiabatic coupling matrix are printed to the output and in the control file as $couplingvector.

Regards,

Uwe

Title: Re: nonadiabatic coupling vector
Post by: ylniu on June 25, 2012, 08:46:48 AM

What is the unit of the non-adiabatic coupling? Is it in atomic unit?

Title: Re: nonadiabatic coupling vector
Post by: benkyi on November 30, 2016, 11:03:52 AM

Hello,
I know in TDDFT the nonadiabatic coupling vectors is obtained by the $nacme and running egrad.

How do one get the nonadiabatic coupling vector when running ricc2?

Title: Re: nonadiabatic coupling vector
Post by: christof.haettig on February 15, 2017, 03:34:43 PM

It is not implemented for CC2.