Author Topic: nonadiabatic coupling vector  (Read 6944 times)

jzstdo

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nonadiabatic coupling vector
« 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. ???

uwe

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Re: nonadiabatic coupling vector
« Reply #1 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

ylniu

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Re: nonadiabatic coupling vector
« Reply #2 on: June 25, 2012, 08:46:48 am »
What is the unit of the non-adiabatic coupling? Is it in atomic unit?

benkyi

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Re: nonadiabatic coupling vector
« Reply #3 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?


christof.haettig

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Re: nonadiabatic coupling vector
« Reply #4 on: February 15, 2017, 03:34:43 pm »
It is not implemented for CC2.