How to optimize a conical intersection with MC-PDFT
Hi. I tried the following input.
&GATEWAY
Coord = 5ci+.orca.xyz
Basis
def2-SVP
ricd
Constraints
a = Ediff 1 2
Values
a = 0.0
End of constraints
&SEWARD
&RASSCF
Charge = 1
NACTEL = 2
RAS2 = 2
CIRoot = 2 2 1
fileorb=5ci+.mc.RasOrb
>>> DoWhile
&SEWARD
&RASSCF
Charge = 1
NACTEL = 2
RAS2 = 2
CIRoot = 2 2 1
CMSI
&MCPDFT
KSDFT=TPBE
Grad
MSPDft
&SLAPAF
>>> EndDo
but it seems that right after &ALASKA, numerical gradient computation of the ground state is invoked, which is not what I want. Then how can I have a CI optimization with MC-PDFT? Any help will be appreciated.
5ci++.mc.inp
5ci++.mc.out