Molcas Forum

lwang

Member

Registered: 2024-10-14

Posts: 14

The reaction field does not converge in the first excited state of pcm

Dear everyone：
          I am using casscf to optimize the first excited state of adenine in water solvent, but the reaction field does not converge. He mainly does not converge in the default number of cycles of rasscf. Is there any way to solve it ?
Here is my input file.

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
   Charge =-1
   spin=2
   nActEl=13 0 0
   Ras2=12
   ciroot =8 8 1
   Rlxroot=2
   RFROot=2
   THRS=1.0e-10, 1.0e-06, 1.0e-06
 >>> EndIf
&RASSCF
   Charge =-1
   spin=2
   nActEl=13 0 0
   Ras2=12
   ciroot =8 8 1
   Rlxroot=2
   RFROot=2
   THRS=1.0e-10, 1.0e-06, 1.0e-06
   RFPErt
 &SLAPAF
 >>> END DO

Here is my output file：

reading initial CI vectors from JOBIPH

      No convergence after200 iterations
::    RASSCF root number  1 Total energy:   -540.98027591
::    RASSCF root number  2 Total energy:   -540.97206756
::    RASSCF root number  3 Total energy:   -540.85730868
::    RASSCF root number  4 Total energy:   -540.79692461
::    RASSCF root number  5 Total energy:   -540.77586070
::    RASSCF root number  6 Total energy:   -540.76265694
::    RASSCF root number  7 Total energy:   -540.75070760
::    RASSCF root number  8 Total energy:   -540.73291804