Dear molpro users,
I have been trying to optimize an excited state of my molecule using CPMCSCF in molpro 2015. A part of the input file is as shown below :
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{casscf,maxit=200,maxiti=200
start,2100.2
orbital,2140.2
occ,47
closed,38
rotate,46.1,52.1
rotate,45.1,50.1
rotate,38.1,43.1
wf,88,1,0
state,6
cpmcscf,grad,state=3.1,accu=1.0d-7,record=5102.1
}
optg
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A part of the error shown at the end of computation is as shown below :
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** WVFN **** CONVERGENCE REACHED, FINAL GRADIENT: 0.52D-08
Solving MCSCF z-vector equations for state 3.1, requested accuracy= 0.10D-06
NO CONVERGENCE OF CP-MCSCF AFTER900 ITEATIONS AND 9 RESTARTS; FINAL ACTEST= 0.23D-01
*************************************
I am unable to find the reason for the above error. It will be really helpful if anybody could suggest a solution for the same.
Thanking in advance
Adithya Krishnan P