Posted by Roland Lindh on March 04, 2005 at 08:54:08:
In Reply to: How to Use the keyword MEP-research posted by How Zhang on March 04, 2005 at 03:50:15:
Hi,
in the manual you should read about MEP-search, nMEP and Reference-Geometry. The MEP option is used in connection with constrained options on a hypersphere (see below).Bellow you will find the input to a typical IRC search. Here we start from a perturbed TS structure (we have to perturb it since there are two ways out). The correct reference structure is specified to "slapaf" with the "Reference-Geometry" option. nMep is the max number of points along the MEP, however, the MEP-search will terminate if the energy increase.
>>>>> SET MAXITER 400 <<<<<<<<
>>>>>>>>>>>>>>>>>>> DO while <<<<<<<<<<<<<<<<<<<<
&SEWARD &END
Title
CH5
Symmetry
X
Douglas-Kroll
Basis set
C.ANO-RCC...3s2p1d.
C 0.0000000000 0.0000047495 -0.1936483497
*C 0.000000 0.000000 0.000000
* C 0.0000000000 0.0000004860 -0.0194305532
End of basis
Basis set
H.ANO-RCC...2s1p.
H1 0.0000000000 0.0000054510 2.4996310083
H2 0.0000000000 2.0173124633 -0.6990618391
H3 1.7470422807 -1.0086548239 -0.6990382481
H0 0.0000000000 -0.0000140161 4.1511568765
*H1 0.000000 0.000000 2.3009411
*H2 0.000000 1.924217 -0.6803133
*H3 1.666421 -0.962109 -0.6803133
*H0 0.000000 0.000000 4.200000
* H1 0.0000000000 -0.0000003827 2.1454440814
* H2 0.0000000000 1.9771057811 -0.6871544742
* H3 1.7122240933 -0.9885527995 -0.6871509678
* H0 0.0000000000 -0.0000012855 4.3954440814
End of basis
End of input
*-------------------------------------------------------------------------------
!ln -fs $Home/$Project.InpOrb INPORB
&RASSCF &END
Title
CH5
Symmetry
1
Spin
2
nActEl
9 0 0
Inactive
1 0
Ras2
7 2
Lumorb
THRS
1.0e-08 1.0e-05 1.0e-05
Levshft
1.50
ITERation
200 50
CIMX
200
End of input
*-------------------------------------------------------------------------------
&ALASKA &END
End of input
*-------------------------------------------------------------------------------
&SLAPAF &END
Iterations
20
reference
0.0000000000 0.0000047495 -0.1936483497
0.0000000000 0.0000054510 2.4996310083
0.0000000000 2.0173124633 -0.6990618391
1.7470422807 -1.0086548239 -0.6990382481
0.0000000000 -0.0000140161 4.2511568765
Constraints
a = Sphere
Value
a = 0.1
End of Constraints
MEP-search
nMEP
10
Iterations
30
End of input
>>>>>>>>>>>>> ENDDO <<<<<<<<<<<<<<<<<<<<<<<<<<<<<
*-------------------------------------------------------------------------------