I am psi4 user using v1.1.1 version but I am unable to optimize the transition state.Here I am giving the input file and the error file.May I get some help from you???I am waiting for your quick response.
-1 1
C 1.33043700 -0.32644100 0.00000000
H 1.92867400 -0.11183800 0.88114500
H 1.92867400 -0.11183800 -0.88114500
C 0.73329300 -1.72286700 0.00000000
H -0.39382400 -1.78113900 0.00000000
H 1.07499600 -2.26638300 -0.88237900
H 1.07499600 -2.26638300 0.88237900
Br 0.00000000 1.11229800 0.00000000
F -1.99954400 -2.23300100 0.00000000
}
set {
basis aug-cc-pvdz
freeze_core true
guess sad
full_hess_every 0
opt_type ts
}
ERROR: Symmetry operation 1 did not map atom 4 to another atom:
attempted to find atom at 1.501961 -3.521885 -0.025481
atom_map() throwing PsiException
Unable to symmetrize geometry.
If you haven’t already done so, you’ll probably want to optimize at a lower, cheaper level of theory first, esp. one with analytic gradients. Below worked ok for me, so maybe start there. For the error you got, I’d try a smaller step size.
>>> grep '~' forum579.out
--------------------------------------------------------------------------------------------- ~
Step Total Energy Delta E MAX Force RMS Force MAX Disp RMS Disp ~
--------------------------------------------------------------------------------------------- ~
Convergence Criteria 1.00e-06 * 3.00e-04 * o 1.20e-03 * o ~
--------------------------------------------------------------------------------------------- ~
1 -2753.14743541 -2.75e+03 1.85e-02 4.08e-03 o 5.69e-02 1.56e-02 o ~
2 -2753.14850354 -1.07e-03 1.02e-02 1.85e-03 o 1.36e-01 2.85e-02 o ~
3 -2753.14913127 -6.28e-04 3.41e-03 7.86e-04 o 6.29e-02 1.57e-02 o ~
4 -2753.14929546 -1.64e-04 1.58e-03 4.96e-04 o 2.61e-02 8.17e-03 o ~
5 -2753.14935245 -5.70e-05 1.24e-03 3.36e-04 o 2.48e-02 6.14e-03 o ~
6 -2753.14938281 -3.04e-05 7.58e-04 2.07e-04 o 1.85e-02 4.28e-03 o ~
7 -2753.14939635 -1.35e-05 3.76e-04 1.03e-04 o 1.88e-02 3.67e-03 o ~
8 -2753.14940266 -6.31e-06 2.72e-04 * 7.52e-05 o 2.63e-02 4.69e-03 o ~
9 -2753.14940720 -4.55e-06 4.02e-04 1.07e-04 o 2.09e-02 3.69e-03 o ~
10 -2753.14941044 -3.23e-06 4.56e-04 1.15e-04 o 2.79e-02 4.97e-03 o ~
11 -2753.14941396 -3.53e-06 4.78e-04 1.14e-04 o 3.35e-02 6.06e-03 o ~
12 -2753.14941687 -2.90e-06 4.16e-04 9.33e-05 o 1.33e-02 2.58e-03 o ~
13 -2753.14941798 -1.11e-06 3.09e-04 6.81e-05 o 6.51e-03 1.42e-03 o ~
14 -2753.14941847 -4.89e-07 * 2.13e-04 * 4.70e-05 o 3.93e-03 1.04e-03 o ~
--------------------------------------------------------------------------------------------------------------- ~
Step Total Energy Delta E MAX Force RMS Force MAX Disp RMS Disp ~
--------------------------------------------------------------------------------------------------------------- ~
1 -2753.147435410525 -2753.147435410525 0.01850259 0.00407931 0.05690553 0.01556722 ~
2 -2753.148503542716 -0.001068132191 0.01023779 0.00184926 0.13588281 0.02853360 ~
3 -2753.149131269141 -0.000627726426 0.00340554 0.00078573 0.06286342 0.01569632 ~
4 -2753.149295456437 -0.000164187296 0.00158450 0.00049575 0.02606088 0.00816778 ~
5 -2753.149352454450 -0.000056998012 0.00124064 0.00033568 0.02482474 0.00614366 ~
6 -2753.149382809754 -0.000030355304 0.00075825 0.00020667 0.01846949 0.00428195 ~
7 -2753.149396345948 -0.000013536194 0.00037612 0.00010318 0.01875051 0.00367333 ~
8 -2753.149402658456 -0.000006312508 0.00027224 0.00007518 0.02632611 0.00469125 ~
9 -2753.149407204167 -0.000004545712 0.00040178 0.00010737 0.02085520 0.00368792 ~
10 -2753.149410439158 -0.000003234990 0.00045596 0.00011517 0.02794327 0.00496986 ~
11 -2753.149413964455 -0.000003525297 0.00047804 0.00011386 0.03346479 0.00606101 ~
12 -2753.149416867992 -0.000002903537 0.00041575 0.00009334 0.01331190 0.00257851 ~
13 -2753.149417977666 -0.000001109674 0.00030916 0.00006806 0.00650687 0.00142478 ~
14 -2753.149418466709 -0.000000489042 0.00021253 0.00004695 0.00393085 0.00103971 ~
--------------------------------------------------------------------------------------------------------------- ~
>>> cat forum579.in
molecule {
-1 1
C 1.33043700 -0.32644100 0.00000000
H 1.92867400 -0.11183800 0.88114500
H 1.92867400 -0.11183800 -0.88114500
C 0.73329300 -1.72286700 0.00000000
H -0.39382400 -1.78113900 0.00000000
H 1.07499600 -2.26638300 -0.88237900
H 1.07499600 -2.26638300 0.88237900
Br 0.00000000 1.11229800 0.00000000
F -1.99954400 -2.23300100 0.00000000
}
set {
basis aug-cc-pvdz
freeze_core true
guess sad
#full_hess_every 0
opt_type ts
}
memory 2 Gb
optimize('b3lyp-d3') #,dertype='energy')