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Double-ended saddle-point optimization by 2PSHS (2PSHS)

Double-ended saddle-point optimization by 2PSHS (2PSHS)

The double-ended-ADDF (d-ADDF) guided TS search is performed. For its introduction, see Double-ended minimum search by SCW. The two input structures are assumed to be connected by a TS.

An input file for formaldehyde is:

2PSHS/MP2/6-31G
 
0 1
C         -0.000000000000         -0.000000000000         -0.549482561269
O          0.000000000000          0.000000000000          0.708343639882
H          0.000000000000          0.934113144104         -1.131025039307
H         -0.000000000000         -0.934113144104         -1.131025039307
Reactant
C         -0.000000015446         -0.086358195130         -0.690448195581
O          0.000000011426          0.076071515927          0.664179018327
H         -0.000000000148          1.026444496589          0.907185708275
H          0.000000002804         -1.202120254263         -0.788241668362
 

Here, the upper structure is a product and the lower structure is a reactant. The product structure should be an (tightly) optimized equilibrium structure. The optimized structure will be printed at the bottom of xxx.log file as:

Optimized structure, SYMMETRY = Cs
C          0.000000000892         -0.058770853991         -0.660974969317
O         -0.000000000202          0.048859121960          0.712568337957
H         -0.000000003655          1.042149614084          0.087202994076
H         -0.000000003661         -1.109768350045         -1.021866451062
ENERGY    = -113.869691999440
S**2(SCF) =    0.000000000000

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Updated At:Feb. 13, 2018, 6:18 p.m.

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