I am trying to optimize MoO2(acac)2. I've tried a variety of conditions such as different DFT functionals, basis sets for light atoms and molybdenum, multiplicity, modifying initial geometries, and different convergence keywords.
In all cases, I observe excessively short Mo-O as the optimization proceeds bonds before the calculation fails to converge. I've attached an input file.
%chk=Singlet.chk
# opt wb97xd/genecp geom=connectivity
Moacac2
0 1
Mo -1.19199703 0.53082773 0.39479590
O -2.09650824 2.13457950 1.02376866
O -0.56398355 1.52640885 -1.15984789
O 0.31317339 1.13855186 1.47536676
O -0.01845046 -0.93930274 -0.11270656
O -1.94521183 -0.67368946 1.72753047
O -2.76169005 0.08354226 -0.65484330
C -2.57337074 2.27543005 2.17790141
C -2.54214990 1.17248934 3.25574419
C -2.17815320 -0.11779651 3.02766258
C -2.83548919 -0.88694906 -1.44421475
C -1.77528281 -2.00486036 -1.53073289
C -0.59554426 -2.03278048 -0.84645548
C 0.19645020 -3.35328222 -0.87135341
H -0.48312951 -4.17518775 -0.95820222
H 0.86436615 -3.35287925 -1.70728890
H 0.75839585 -3.44927114 0.03413166
C -3.20792165 3.63056342 2.54198754
H -2.45899078 4.27712740 2.94936643
H -3.62476353 4.07676843 1.66332723
H -3.98089990 3.47934813 3.26623788
C -2.02664202 -1.04842682 4.24527154
H -1.29229930 -1.79708699 4.03278928
H -1.71734855 -0.47647138 5.09503887
H -2.96500747 -1.51832886 4.45398751
H -2.82834549 1.44067691 4.25126793
H -1.98791076 -2.83256499 -2.17462294
C -4.06561823 -0.98064682 -2.36595402
H -3.74699514 -1.18933689 -3.36586791
H -4.70776598 -1.76571738 -2.02505743
H -4.59679326 -0.05198781 -2.34736567
1 2 1.0 3 1.0 4 1.0 5 1.0 6 1.0 7 1.0
2 8 2.0
3
4
5 13 1.0
6 10 1.0
7 11 2.0
8 9 1.0 18 1.0
9 10 2.0 26 1.0
10 22 1.0
11 12 1.0 28 1.0
12 13 2.0 27 1.0
13 14 1.0
14 15 1.0 16 1.0 17 1.0
15
16
17
18 19 1.0 20 1.0 21 1.0
19
20
21
22 23 1.0 24 1.0 25 1.0
23
24
25
26
27
28 29 1.0 30 1.0 31 1.0
29
30
31
H C O 0
6-31g(d)
****
Mo 0
lanl2dz
****
Dear Kyle Fisch
I have optimized MoO2(acac)2 in octahedral geometry using jaguar
and generated below Gaussian input file
the details of calculations were as below
-----------------Content-----------------
&gen
basis=LANL2DZ
ip1=2
igeopt=1
ip8=2
dftname=B3LYP-D3
ip160=4
ip192=2
&
basis set: lanl2dz
net molecular charge: 0
multiplicity: 1
-----------------Contents-----------------
this will solve your problem
Thank you
- Dinesh Satpute
0 1
Mo1 0.0583395428126624 -0.0000804478639679 0.0563057719005994
C2 1.5567747560532148 2.7036114412113226 0.5187735684809646
C3 2.8367658760915710 2.1912639092381605 0.7401120252220108
C4 3.1538360764676159 0.8026206358383766 0.6375892610153794
C5 4.5742155364401436 0.3219679154773308 0.8415885218219836
C6 1.2526706549252875 4.1786404900770941 0.5955005660485210
O7 2.2753059622461538 -0.1033244742820513 0.3639064294034571
O8 0.5002055381129467 1.9627654180619354 0.2150560689875300
H9 3.6312976648250439 2.8860600973701565 0.9810815246463518
H10 5.2609629118401235 1.1346560396980265 1.0943869636315913
H11 4.5888712994710952 -0.4318738221932421 1.6385432852212907
H12 4.9188862381619449 -0.1722138169213710 -0.0753058015001132
H13 0.8357763308344655 4.5128373760516487 -0.3626061566534363
H14 0.4822579874183772 4.3474210265580640 1.3581125652213872
H15 2.1406756378803942 4.7706183872643155 0.8335878842358825
C16 0.5137036187002050 -2.7035700697913958 1.5580605260712233
C17 0.7355779273258752 -2.1914051951891609 2.8378131955661017
C18 0.6480175581519539 -0.8008886003701144 3.1531313295432559
C19 0.8411417685008394 -0.3249195391121700 4.5767379490379261
C20 0.5789782277669917 -4.1797322284470049 1.2561789539836858
O21 0.3886776231940051 0.1074068373301022 2.2732364808567929
O22 0.2203205029357888 -1.9619201180726860 0.4988119557404519
H23 0.9677499383051124 -2.8874099386464378 3.6339870037210598
H24 1.2068238267755125 -1.1160168605572007 5.2376803552813778
H25 1.5395642282415347 0.5198411263957954 4.5856778408912051
H26 -0.1187323644279639 0.0449264455284464 4.9606461106267776
H27 -0.3821173428384868 -4.5071517348572234 0.8406719182705775
H28 1.3395341841388801 -4.3557149906050627 0.4853785354462968
H29 0.8130866003958848 -4.7721572518662114 2.1449416053246924
O30 -1.6483344437468523 0.1817552706736488 0.2861925446618426
O31 0.2628387346427242 -0.1820914604283888 -1.6533723086628649
Hi Kyle Fisch ,
You need to add another line at the end of your input file.
It should be like this:
H C O 0
6-31G(d)
****
Mo 0
LANL2DZ
****
[Space]
Mo 0
LANL2DZ
(Don't forget to leave a space here after the LANL2DZ line)
In case the calculation still not working, feel free to use this input file. I have redrawn the structure and tried running the calculation. It works. Hope this helps.
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