Dear sir / ma’am
I am tried to found seam point. In my input one state in triplet ground state and another one is singlet ground state but i get an error i.e.
Step 1 :
Energy is -259.2819126923
Maximum Tolerance Converged?
Gradient 0.00000000e+00 1.00000000e-04 true
Displacement 0.00000000e+00 1.20000000e-03 true
Energy change 4.61739091e-10 1.00000000e-06 true
Optimization Converged in 1 cycles
End of BFGS Algorithm
----------------------------------
Verification of Optimization
----------------------------------
Failure in verify_opt
---------------------------------
End of Verification
---------------------------------
Final energy is -259.281912692325
Q-Chem error occurred in module libopt3/qchem/opt3_main.C, line 618:
Succesful Optimization
** OPTIMIZATION DID NOT CONVERGE **
Here i also attach my input file
$molecule
0 1
O 0.051323000 -1.766063000 0.000000000
N 0.000000000 0.775759000 0.000000000
O -0.936400000 -0.016781000 0.000000000
N 1.011517000 1.261777000 0.000000000
$end
$rem
JOBTYPE opt
METHOD eom-ccsd
BASIS aug-cc-pvtz
EE_TRIPLETS [0,1]
EE_SINGLETS [1,0]
MEM_STATIC 500
MEM_TOTAL 8000
XOPT_STATE_1 [1,2,0] (triplet ground state) [Here I put 0 and 0 in both state for ground state,
XOPT_STATE_2 [0,1,0] (singlet ground state) when i put 0 for triplet and 1 for singlet i get seam
XOPT_SEAM_ONLY true point]
CCMAN2 true
GEOM_OPT_TOL_GRADIENT 100
$end
Thank you