Lagrangian multipliers for CASSCF MEP

Subject:

if B is 1s22s22p1, what is Li?

Passfield:

Comments:
: Dear Molcas users, : I have problems in the calculation of the Lagrangian multipliers (&MCLR) that I need for a CASSCF minimum energy path with analytical gradients. : The message shown is: : "No convergence for perturbation no: 1. Increase Iter." : Even increasing the number of iterations to 1000, the system does not converge. : My input is the following: : >>> Do while : &SEWARD : >>> If ( Iter = 1 ) <<< : &SCF : Charge : 1 : UHF : >>> EndIf <<< : &RASSCF : SPIN : 1 : CHARGE : 1 : NACTEL : 6 0 0 : FROZEN : 0 : INACTIVE : 23 : RAS2 : 6 : CIROOT : 2 2 : 1 2 : 1 1 : RLXRoot : 2 : &MCLR : SALA : 2 : Iterations : 1000 : &ALASKA : &SLAPAF : Constraints : a = Sphere : Value : a = 0.1 : End of Constraints : MEP-search : NMEP : 200 : >>> EndDo : With numerical calculation of the gradients (no &MCLR required) no problems are found, but it needs much more time. : Are there other ways to calculate CASSCF analytical gradients? : Thanks in advance