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Pages: 1

#1 2018-10-30 09:30:11

rahakh
Member
Registered: 2018-10-30
Posts: 1

Multireference CI with single excitation

I am wondering whether it is possible to use MR-SCI in MOLCAS?
I want to calculate nonadiabatic coupling matrix elements using SCI calculations.

Any hint will be really appreciated.

My sample input:

&GATEWAY
 TITLE = CIS N2
 COORD
  2
 Angstrom
N 0.000 0.000 0.000
N 0.000 0.000 1.0975
 BASIS SET = STO-3G


&SEWARD

&SCF
&MOTRA
 Lumorb

&GUGA
 Electrons  =  14
 Spin  =  1
 INACtive = 2
 Active  = 8
 Ciall= 1

&MRCI
 SCI
 Root = 2


&ALASKA
 NAC = 1 2

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#2 2018-10-30 11:55:57

Ignacio
Administrator
From: Uppsala
Registered: 2015-11-03
Posts: 1,085

Re: Multireference CI with single excitation

As far as I know, analytical gradients (and couplings) are not available for MRCI, only for CASSCF.

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#3 2018-10-30 12:38:09

rahakh
Member
Registered: 2018-10-30
Posts: 1

Re: Multireference CI with single excitation

Ok, thanks for the reply.

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#4 2024-05-13 19:22:25

asauza
Member
Registered: 2023-12-07
Posts: 3

Re: Multireference CI with single excitation

I tried running exactly the same input, without &ALASKA module, and it seems there is a bug in &GUGA, as suggested by the program.

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