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lwang

Member

Registered: 2024-10-14

Posts: 13

The MCLR setting parameter does not work

Dear all:
I am calculating CASSCF optimization of the first excited state of the anion in guanine PCM aqueous solvent and adjusting the ITER and THRS parameters in MCLR, but after a few cycles the MCLR parameters return to their default values, and I am also working on the optimization of the first excited state of the anion in guanine PCM aqueous solvent, the parameters of the first excited state of guanine in PCM aqueous solution were optimized. What's a good solution?
My input file is as follows：

&GATEWAY
coord =A.XYZ
 basis =Aug-cc-pvdz
 group = C1
 RF-input
 PCM-model; solvent= water
 End of RF-input
 RICD
>>> EXPORT MOLCAS_MAXITER = 500
>>> DO WHILE
&SEWARD
    DoAnalytical
 >>> If (iter = 1)
&RASSCF
   FILEORB =a.11.RasOrb.2
   Charge = -1
   spin=2
   nActEl=13 0 0
   Ras2=12
   ciroot =2 2 1
   Rlxroot=2
   RFROot=2
 >>> EndIf
&RASSCF
   Charge = -1
   spin=2
   nActEl=13 0 0
   Ras2=12
   ciroot =2 2 1
   Rlxroot=2
   RFROot=2
 &MCLR
   ITERations=500
   THREshold =1.0e-3
 &SLAPAF
    TRACk
 >>> END DO

My MCLR partial output file is as follows:
 

Convergence threshold= 1.0000E-03     
Max number of iterations in PCG: 500     
Using the Cho-MO Algorithm    
 Lagrangian multipliers are calculated for state no.   2

By the above default parameters become the following default values：
     

 Convergence threshold=1.0000E-04     
Max number of iterations in PCG:  200     
Using the Cho-MO Algorithm    
 Lagrangian multipliers are calculated for state no.   1

Last edited by lwang (2025-04-17 03:30:22)