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Geometry optimization of transition metal complexes

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Author Post
Member
Registered: Jun 2016
Posts: 3
I was trying to calculate the geometry optimization of cp-ni-no with b3lyp/cc-pVTZ-pp with the ff $rem options.

$rem
JOBTYPE Opt
EXCHANGE B3LYP
BASIS general
purecart 1111
MEM_TOTAL 32000
MEM_STATIC 8000
GEOM_OPT_MAX_CYCLES 10000
MAX_SCF_CYCLES 9000
GEOM_OPT_COORDS 1
XC_GRID 000150000302
IANLTY 0
$end

but for some reason all my calculations seem to end at the ff point with no error message.

---------------------------------------
Cycle Energy DIIS Error
---------------------------------------
1 -1430.3702542980 6.57E-02
2 -1288.2342817306 6.49E-02
3 -1884.9757807420 5.62E-02
4 -1905.2544206092 3.20E-02
5 -1728.1041734774 6.83E-02
6 -1756.1319038782 6.79E-02
7 -1755.3398817198 6.81E-02
8 -1755.2880776870 6.81E-02
9 -1755.8270397562 6.81E-02
10 -1756.1620864141 6.82E-02
11 -1756.1493346338 6.82E-02
12 -1756.2355709081 6.82E-02
13 -1756.6694915377 6.82E-02
14 -1757.5916309142 6.83E-02
15 -1758.7698844356 6.83E-02
16 -1759.7086822147 6.84E-02
17 -1492.1769420401 7.39E-02
18 -1795.6172006926 5.46E-02
19 -1863.8089846714 4.54E-02
20 -1944.0507458296 3.23E-02
21 -1850.2235048974 4.28E-02
22 -2015.9269493257 1.91E-02
23 -1976.2094559301 2.90E-02
24 -2022.3808848831 1.56E-02
25 -2018.5691039584 1.39E-02
26 -2026.1287176028 9.82E-03
27 -2021.2031373877 1.05E-02
28 -2028.1074502669 2.99E-03
29 -2027.7359314648 4.88E-03
30 -2028.4105496951 1.07E-03
31 -2028.4240975616 7.36E-04
32 -2028.4358762183 3.28E-04
33 -2028.4382995636 1.02E-04
34 -2028.4386509608 2.05E-05
35 -2028.4386622716 1.68E-05
36 -2028.4386690697 8.45E-06
37 -2028.4386707895 1.53E-06
38 -2028.4386708998 2.94E-07
39 -2028.4386708976 1.04E-07
40 -2028.4386709017 3.52E-08
41 -2028.4386708993 2.09E-08
42 -2028.4386708944 8.75E-09 Convergence criterion met
---------------------------------------
SCF time: CPU 57980.55 s wall 58099.91 s
SCF energy in the final basis set = -2028.4386708944
Total energy in the final basis set = -2028.4386708944
No wavefunction analysis requested
Calculating analytic gradient of the SCF energy
Gradient of SCF Energy
1 2 3 4 5 6
1 -0.0153448 -0.0173705 0.0204739 -0.0028985 0.0001144 -0.0029418
2 0.0013295 0.0010007 -0.0010335 -0.0029528 0.0068534 0.0056871
3 -0.0017116 -0.0007153 0.0011085 -0.0032056 -0.0036139 0.0101017
7 8 9 10 11 12
1 -0.0020545 0.0023062 0.0814102 0.0809311 -0.0391069 -0.1171796
2 -0.0009595 -0.0044902 -0.1694427 0.0142675 0.0486538 0.1037768
3 0.0056965 0.0078569 0.0858318 -0.0052439 0.1092544 -0.1873075
13 14 15 16 17 18
1 -0.0081738 -0.0399677 0.0910676 -0.0411346 -0.0213632 -0.0893923
2 -0.0922695 0.1303149 -0.0129608 -0.0295470 0.0647070 0.0323448
3 -0.0776444 0.0058893 0.0399623 0.0318545 -0.1486034 0.1379838
19 20 21 22 23 24
1 -0.0339348 0.1501401 0.0419531 -0.0660327 0.1028389 -0.0738819
2 -0.0539896 -0.0471315 0.0952622 -0.1010255 -0.0281813 0.0354628
3 -0.0337840 0.0395182 0.1060704 0.0634069 -0.0249529 -0.1543687
25 26 27 28
1 0.0334519 -0.0752414 -0.0348206 0.0761524
2 -0.0466756 -0.0756213 0.1360328 -0.0094124
3 0.1206289 -0.0895176 -0.0200931 -0.0144023
Max gradient component = 1.873E-01
RMS gradient = 6.953E-02
Gradient time: CPU 4751.21 s wall 4767.14 s
Geometry Optimization Parameters
NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis
28 319 0 0 0 0 0 0

------------------------------------------------------------------------------------------------

I experienced the same situation even with other transition metal complexes. Also, i changed the method to HF but same ending with no error message.

Can someone give a suggestion as to what the problem is or may be help, thanks.
Member
Registered: Sep 2007
Posts: 58
Hi Alexey,

Thank you for reporting this issue. Could you please tell me what version of Q-Chem you used and provide the complete input and output files?

Thank you

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