Hi
i tried with option 2 as given above but for some input files i am getting the following error and for some it is fine can anybody tell me what is the problem
!!! You are using internal coordinates for the optimization but applying
!!! constraints on the Cartesian coordinates by only computing gradients
!!! for a subset of the atoms (via geometry:actlist). This does not
!!! currently work. Either,
!!!
!!! 1) Retain the Cartesian constraints and perform the optimization
!!! entirely in Cartesians by specifying the coordinates in
!!! cartesians and using the NOAUTOZ keyword on the GEOMETRY directive
!!!
!!! or
!!!
!!! 2) Remove the Cartesian constraints and perform the optimization
!!! in redundant internal coordinates. To remove the Cartesian
!!! constraints remove the "set geometry:actlist ..." directive from
!!! startup jobs, or use "unset geometry:actlist" in restart jobs.
------------------------------------------------------------------------
my input file is given below
geometry autosym units angstrom noautoz
C 0.000000 0.000000 0.000000
C 0.000000 0.000000 1.422685
C 1.243222 0.000000 2.106095
C 2.462344 0.000000 1.367711
C 2.432584 0.000000 -0.050656
C 1.171749 0.000000 -0.709693
C -1.201159 0.000000 2.185082
C -1.172423 0.000000 3.554679
C 0.059659 0.000000 4.266022
C 1.273120 0.000000 3.531065
C 2.522142 0.000000 4.217664
C 2.551902 0.000000 5.636031
C 1.319820 0.000000 6.347373
C 0.119346 0.000000 5.687461
C 3.741264 0.000000 3.479279
C 3.711365 0.000000 2.054295
C 3.664665 0.000000 -0.761999
C 4.865140 0.000000 -0.102087
C 4.924815 0.000000 1.319346
C 6.156896 0.000000 2.030689
C 6.185633 0.000000 3.400286
C 4.984474 0.000000 4.162683
C 4.984474 0.000000 5.585368
C 3.812736 0.000000 6.295053
H -0.952031 0.000000 -0.520488
H -2.150791 0.000000 1.660229
H 1.151488 0.000000 -1.794524
H 3.639405 0.000000 -1.846726
H 5.794501 0.000000 -0.662050
H 7.083677 0.000000 1.466466
H 7.135256 0.000000 3.925155
H 5.936496 0.000000 6.105872
H 3.833007 0.000000 7.379885
H 1.345080 0.000000 7.432100
H -0.810011 0.000000 6.247432
H -2.099194 0.000000 4.118918
XX 2.492246 0.000000 2.792692
O 2.492246 4.000000 2.792692
XX 1.615920 4.000000 2.310974
C 2.492246 5.220000 2.792692
H 3.318711 5.764500 3.247001
H 1.665781 5.764500 2.338383
end
geometry adjust
zcoord
bond 38 39 1.0 xxo constant
angle 39 38 37 90.0 xxoxx constant
torsion 39 38 37 15 180.0 xxoxxc constant
angle 40 38 39 90.0 coxx constant
torsion 40 38 39 37 180 coxxxx constant
end
end
constraints
fix atom 1:38
end
task dft optimize