no way to perform TS search

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Gets Around
Threads 27
Posts 51
Dear all,

I need advice on troubleshooting transition state search. First, I run frequency calculation run to get the hessian and immediately encounter problems since frequencies are nowhere to be found in the output whereas the *.vib.cm.vdos has three columns and neither of them are negative, even though I constructed a well known guess where at least one mode should be negative. Then I have problems that I don't know how to select the combination of MODDIR VARDIR and FIRSTNEG, NOFIRSTNEG. Either option makes my geometry explode after the first step into something unreasonable. Saddest thing is that I can't see internal coordinates anywhere even though I specify autoz. My input is periodic unit for NWPW calculations, can those proceed in internal coords so I can pick a mode to follow? As it is, there is no clear way to design TS search

Jonas

Gets Around
Threads 27
Posts 51
start chab
title "chabazite+CH3+H2O"

memory total 64000 mb

geometry units an noautosym autoz print
system crystal
lat_a 9.30401
lat_b 9.30401
lat_c 9.30401
alpha 94.59725
beta 94.59725
gamma 94.59725
end
Si 0.6630619970 0.1287530013 0.9009689949
Si 0.1249520062 0.9047549905 0.6653859891
Si 0.8888590008 0.6667329991 0.1288439981
Si 0.0948109990 0.8800640206 0.3336629992
Si 0.3348389988 0.1177780023 0.8745709939
Si 0.8882930011 0.3393579926 0.1050680018
Si 0.3194949956 0.8963010128 0.1075500077
Si 0.8594619904 0.1137800103 0.3354530235
Si 0.1069729944 0.3532760023 0.8795319992
Si 0.9002259949 0.1457679882 0.6626659851
Si 0.1049870008 0.6798830109 0.8922339940
Al 0.6510779850 0.8997990001 0.1351610054
O 0.4703179904 0.7465870322 0.4577880158
O 0.0149480033 0.7294130210 0.2572690059
O 0.2701349800 0.9982359920 0.7421819920
O 0.7638809891 0.2646000101 0.9800289990
O 0.9766159996 0.2844929939 0.7582480050
O 0.7087239916 0.0302680088 0.2777360158
O 0.2318499969 0.9296780125 0.2486870103
O 0.9041590024 0.2479310008 0.2432779957
O 0.2448779952 0.2594290067 0.8702770025
O 0.7362439908 0.0955809893 0.7318929907
O 0.7519139837 0.7548390077 0.1322730028
O 0.1532659970 0.8557649894 0.5000180003
O 0.5022610256 0.1708789973 0.8497279933
O 0.8457670027 0.4982129811 0.1550990131
O 0.8525049985 0.1831389668 0.5029959893
O 0.4730500165 0.8458479955 0.1572369960
O 0.3284919746 0.0474749979 0.0270560006
O 0.9913089992 0.0102110099 0.3399130135
O 0.0440899957 0.3457529987 0.0360280011
O 0.9883770001 0.0050409895 0.6718319761
O 0.6665070135 0.9816369981 0.9717309979
O 0.2327039881 0.7689490029 0.9968769999
O 0.0819660011 0.7616640046 0.7449539956
O 0.1513999987 0.5179249876 0.8463670009
O 0.9562470016 0.6688810078 0.9707069996
C 0.5828628104 0.9075613387 0.5739109912
H 0.3727960023 0.7558430120 0.4773830069
H 0.5233148889 0.8997488180 0.6628453694
H 0.5651040408 -0.0211286043 0.4965297923
H 0.6746669281 0.8418646587 0.5673914538
H 0.4730119839 0.7683170118 0.3592529873
end


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