Search:

# problem with linear transit

From: Jeroen van Gestel <jeroen_at_email.domain.hidden>
Date: Tue, 13 Apr 1999 11:46:39 +0200 (MET DST)
X-Mailer: ELM [version 2.4 PL23]

Recently I have been having some trouble with my linear transit calculations and I was hoping that someone could help me out. The problem is as follows:
I am running calculations on a cluster, in which some of the dihedrals have been frozen. Now, after I run a linear transit on that system, I end up with it optimizing every parameter, including the Linear Transit parameter. So, instead of giving me a reliable energy curve the linear transit gives me a collection of minima. Included below are the relevant parts of the input file. Any help is greatly appreciated.

J. van Gestel

ATOMS ZMATRIX
XX 0 0 0 0 0 0
XX 1 0 0 2 0 0
O 2 1 0 na nf 0
O 2 1 3 na nf nl
O 2 1 3 na nf nm
O 2 1 3 na nf nn
H 5 2 1 nv nw nz
H 4 2 1 th nw2 nz2
Si 2 1 3 nb ng no
Al 2 1 9 nt nu np
Al 2 1 9 nt nu nq
Si 2 1 9 nb ng nr
O 9 2 1 nc nh ns
O 9 13 1 nd ni ns
O 10 2 1 nc nh ns
O 10 15 1 nd ni ns
O 11 2 1 nc nh ns
O 11 17 1 nd ni ns
O 12 2 1 nc nh ns
O 12 19 1 nd ni ns
H 13 9 1 ne nj 180
H 14 9 1 ne nj 180
H 15 10 1 ne nj 180
H 16 10 1 ne nj 180
H 17 11 1 ne nj 180
H 18 11 1 ne nj 180
H 19 12 1 ne nj 180
H 20 12 1 ne nj 180
Pd 2 3 1 pa pb pc
END

GEOVAR
na 2.098660
nb 2.551321
nc 1.699484
nd 1.708182
ne 0.975875
nf 109.993672
ng 114.444401
nh 127.163042
ni 118.745352
nj 116.744465
nl -91.692397
nm 88.307603
nn 180
no 42.170691
np -85.776345
nq 94.223655
nr 180
ns -178.819172
nt 2.772289
nu 116.808404
nv 0.992111
nw 98.927425
nw2 98
nz 2.818886
nz2 0
pa 1.195211
pb 109.993672
pc 0
th 0.75 2.75
END

SYMMETRY NOSYM
GEOMETRY
optim selected
lineartransit 10
iterations 50