nonadiabatic coupling vector

[jzstdo]

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

[uwe]

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

[ylniu]

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

[benkyi]

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?

[christof.haettig]

It is not implemented for CC2.