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Crossing point (MESX and MECI) estimation

Crossing point (MESX and MECI) estimation

MESX is a local minimum on the crossing seam between two adiabatic PESs of different spin or space symmetry. MECI is a local minimum on the conical intersection between two adiabatic PESs of the same spin and space symmetry. An approximate geometry of MESX or MECI can be obtained as a local minimum on the following penalty function.

Eq. 1

In this equation, EX and EY are the adiabatic PESs of the two target states, Q is the coordinates, and α is a parameter (in default 30 kJ/mol). An example of input for an S0/T1 MESX estimation is:

MIN/UB3LYP/6-31+G**
 
0 1
C          0.000000000000         -0.000000000000         -0.530465924142
O         -0.000000000000          0.000000000000          0.685412425504
H          0.000000000000          0.942437931730         -1.129067750681
H         -0.000000000000         -0.942437931730         -1.129067750681
Options
ModelF
Second Input
UB3LYP/6-31+G**
0 3
END
MaxStepSize=0.1
Stable=Opt
 

The ModelF option is used together with the Second Input … END option. Lines between Second Input and END specify the computation method (UB3LYP/6-31+G**), charge (0) and spin multiplicity (3) of the second state. Use of MaxStepSize=x (x ≤ 0.1) and Stable=Opt options is recommended. When the MO GUESS option is used, two MO files, i.e., mmm.chk and mmm.chk_1, are required for the first and second states, respectively. Contrary to OptX, a relatively large energy gap remains between the two target states; the structure must be optimized again by OptX before using the structure in quantitative discussions.

Availability
Available external software
  • Gaussian 03/09/16
  • Molpro
  • GAMESS
Additional options frequently used with this option
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Updated At:Feb. 13, 2018, 6:19 p.m.

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