Problem with excited state optimisation

35 views
Skip to first unread message

Adithya Krishnan P

unread,
Jan 24, 2023, 9:03:41 AM1/24/23
to molpro-user
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 :
***********************************
{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

*************************************
A part of the error shown at the end of computation is as shown below :
*************************************
** 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
Reply all
Reply to author
Forward
0 new messages