CCL: TM5.10: problems with constrained geometry optimization during a search
for a transition state
- From: Aleksey Kuznetsov <AlexKuznetsov2007%a%yandex.ru>
- Subject: CCL: TM5.10: problems with constrained geometry
optimization during a search for a transition state
- Date: Fri, 18 Jul 2008 00:06:11 +0400
Sent to CCL by: Aleksey Kuznetsov [AlexKuznetsov2007,,yandex.ru]
Dear CCL Users,
I am looking for a transition state for the reaction of H2 with a N2(transition
metal cluster) adsorbed at MgO(100) surface, using the embedded cluster approach
(MgO cluster is embedded into the point charge array) with Turbomole 5.10. In my
calculation, the Mg's and O's atoms are fixed, and only H2, N2, and transition
metal cluster are allowed to relax (one distance N-H is also fixed). Below there
is a part of my 'coord' file:
$coord
2.39032877604133 8.25913300313270 -7.32768851332685 h
3.33127069298153 9.83887033461485 -5.58504005522075 h
-0.17492593800043 5.52925592375161 -7.10524544210555 n
-0.04705169228237 8.16658554084386 -8.08372916213718 n
0.02396047105540 2.36709809807531 -3.74432586066866 zr
-2.76503557449325 6.07384486515057 -1.92546840309758 pd
1.97586710418695 6.90664433702049 -4.17446765970979 zr
4.75623866501232 2.85042595434685 -2.04843366515992 pd
-1.64927570145236 0.65155657107799 6.53597754772781 mg f
-1.04006469510789 3.40790675809863 3.73058912774775 o f
-3.94370461903670 -1.40503558837978 4.01708230923380 o f
-3.33449361269223 1.35131459864087 1.21169388925374 mg f
-6.23813353662104 -3.46162774783755 1.49818707073978 mg f
-5.62892253027656 -0.70527756081690 -1.30720134924028 o f
1.54497952983392 -1.35138399890064 5.26170474285745 o f
2.15419053617839 1.40496618812000 2.45631632287739 mg f
-0.74944938775042 -3.40797615835841 2.74280950436344 mg f
-0.14023838140595 -0.65162597133776 -0.06257891561662 o f
-3.04387830533476 -5.46456831781618 0.22391426586942 o f
-2.43466729899029 -2.70821813079553 -2.58147415411064 mg f
4.73923476112019 -3.35432456887927 3.98743193798709 mg f
5.34844576746467 -0.59797438185863 1.18204351800703 o f
2.44480584353585 -5.41091672833704 1.46853669949308 o f
3.05401684988033 -2.65456654131639 -1.33685172048699 mg f
0.15037692595151 -7.46750888779481 -1.05035853900094 mg f
0.75958793229598 -4.71115870077416 -3.85574695898100 o f
6.24827192949393 -4.65750701618949 -2.61112446485111 o f
5.63906092314945 -7.41385720321014 0.19426395512895 mg f
-6.52874869230583 3.35425507351396 2.48596663361786 o f
-7.13795969865030 0.59790488649332 5.29135505359792 mg f
-4.72909610762837 -4.76481019260023 -5.10036927300007 o f
4.44861934481647 3.46155824992470 4.97521144176682 o f
-5.33830711397284 -7.52116037962087 -2.29498085302001 mg f
3.83940833847200 0.70520806290406 7.78059986174688 mg f
9.44252716078020 -6.66044758616812 -3.88539726972147 mg f
3.95384301190959 -6.71409917564726 -5.13001970334513 mg f
-1.53484087634209 -6.76775076257886 -6.37464207787043 mg f
-7.02352502521271 -6.82140235205799 -7.61926451149408 mg f
-9.72300392359210 5.35719564349259 3.76023943848822 mg f
-8.82317760989017 1.29766291405620 -0.03292860487615 mg f
-7.92335133891464 -2.76186962262160 -3.82609646812971 mg f
-4.23431977472149 5.41084723297173 5.00486187211187 mg f
1.25436411353019 5.46449881990333 6.24948424663718 mg f
6.74304826240081 5.51815040938247 7.49410668026083 mg f
7.64287457610274 1.45861767994607 3.70093863689646 mg f
8.54270084707827 -2.60091485673172 -0.09222922635710 mg f
1.83559486611852 -8.16726678447804 4.27392498626501 mg f
-4.55291559645403 -4.16138564452078 6.82247059600573 mg f
-3.65308928275210 -8.22091837395717 3.02930255264136 mg f
0.93576855241658 -4.10773405504164 8.06709302962939 mg f
$intdef
# definitions of internal coordinates
1 f 1.0000000000000 stre 1 4 val= 2.55362
$user-defined bonds
$redundant
number_of_atoms 50
degrees_of_freedom 144
internal_coordinates 323
frozen_coordinates 1
# definitions of redundant internals
. . .
I use RI-B3LYP method with TZVP basis set (and ECP's for Zr's and Pd's). For
constained geometry optimization, I am using the command "jobex -ri -c 500
-statpt".
However, I am quite confused by the output results. First of all, at the some
step of optimization, the energy of the system becomes lower than the sum of
energies of H2 molecules and original N2Zr2Pd2/MgO system, and the gradient of
the system becomes huge:
energy change : actual value = -16.27 threshold = 0.1000E-05
geom. gradient : actual value = 358.9 threshold = 0.1000E-02
Could anybody please explain why such strange huge values could appear, and
which which part of the output should be used for reference? Should I look at
this part of the 'job.last' file:
******************************************************************
CONVERGENCE INFORMATION
Converged? Value Criterion
Energy change no 16.2682530 0.0000010
RMS of displacement no 0.0250000 0.0005000
RMS of gradient no 42.3591183 0.0005000
MAX displacement no 0.1769108 0.0010000
MAX gradient no 358.9048907 0.0010000
******************************************************************
Is there any other way how to do search for a transition state in such cases -
for on-surface reactions?
Thank you very much in advance.
With best regards,
Aleksey Kuznetsov.
-------------------------------------------
Dr. Aleksey Kuznetsov
Cherry L. Emerson Center for Scientific Computation
Emory University
1515 Dickey Drive
Atlanta, GA 30322
USA
Phone: (404)727-2381
Email: akuznets[A]euch4e.chem.emory.edu
-------------------------------------------