Hi everyone,
I am trying to find out the cohesive energy for 8 MMA(methyl methacrylate) monomers. The calculations do not seem to converge in the SCF step and the energy values begin to oscillate. What am I doing wrong?
echo
start molecule
title "mma_8 mer"
charge 0
geometry units angstroms print xyz autosym
C 19.33844 0.57119 5.61411
C 18.36749 -1.57287 2.03168
O 18.35783 -1.10645 3.32834
O 20.02162 -2.41929 4.06070
C 19.19918 -1.54395 4.29995
C 20.05459 -1.58598 6.68588
C 19.09044 -0.93945 5.68196
H 18.61156 1.05413 4.92729
H 19.21212 1.02610 6.61986
H 17.57445 -1.05503 1.45407
H 19.35092 -1.36532 1.55847
H 18.16777 -2.66533 2.01539
H 21.11050 -1.43930 6.37180
H 19.91437 -1.13181 7.68968
H 19.84880 -2.67479 6.76838
H 20.36726 0.78292 5.25083
H 18.05887 -1.11349 6.04620
C 15.33458 1.10862 3.58087
C 14.81340 -3.11102 2.88665
O 14.62537 -1.78742 3.22076
O 15.67585 -1.90761 5.19568
C 15.05348 -1.23484 4.38424
C 15.21421 0.66410 6.05256
C 14.72752 0.21499 4.66728
H 14.94669 0.82037 2.58052
H 15.06308 2.17063 3.76127
H 14.37515 -3.30043 1.88562
H 15.89734 -3.34905 2.85506
H 14.30743 -3.76421 3.62895
H 16.31834 0.58744 6.12947
H 14.91996 1.71880 6.23926
H 14.75374 0.03182 6.84066
H 16.44186 1.01873 3.57296
H 13.62142 0.32648 4.64348
C 12.42058 1.29533 8.37440
C 12.40921 -2.47852 6.29655
O 12.03534 -1.31785 6.93875
O 12.39689 -2.08050 9.01534
C 12.02866 -1.16678 8.28810
C 11.52041 0.12634 10.40837
C 11.54354 0.14238 8.87278
H 12.40225 1.34407 7.26460
H 12.04121 2.26340 8.76550
H 12.33059 -2.33020 5.20028
H 13.45805 -2.73480 6.55045
H 11.73847 -3.31229 6.59212
H 12.54071 -0.02953 10.81853
H 11.12671 1.09022 10.79569
H 10.85565 -0.68595 10.77175
H 13.47098 1.16110 8.71242
H 10.50272 0.30915 8.51915
C 16.32246 -2.19125 8.43411
C 20.16600 -3.32614 10.01245
O 18.81699 -3.20138 9.75779
O 18.53597 -1.29827 10.90888
C 18.04178 -2.19516 10.23724
C 15.81143 -1.05134 10.61088
C 16.55704 -2.21759 9.94554
H 16.82627 -3.05295 7.94728
H 15.23646 -2.25652 8.21358
H 20.55005 -4.23056 9.49785
H 20.71446 -2.43772 9.63497
H 20.33986 -3.43565 11.10394
H 16.18138 -0.07584 10.22753
H 14.72390 -1.12647 10.40158
H 15.95365 -1.08238 11.71210
H 16.72024 -1.25009 8.00091
H 16.14329 -3.16552 10.35076
C 12.76011 -5.07182 14.55114
C 10.14357 -3.77468 11.42490
O 11.18711 -4.37065 12.09953
O 12.45054 -2.52592 12.26191
C 12.30378 -3.71607 12.50868
C 14.58176 -3.61994 13.61130
C 13.36126 -4.48493 13.26974
H 11.90630 -5.73967 14.30930
H 13.52182 -5.67371 15.09138
H 9.36756 -4.53785 11.21064
H 9.69573 -2.97078 12.04715
H 10.49904 -3.34887 10.46413
H 14.29328 -2.76457 14.25949
H 15.34178 -4.23011 14.14326
H 15.04308 -3.22895 12.68078
H 12.40092 -4.26158 15.22184
H 13.70758 -5.31976 12.62720
C 10.42150 -7.89584 11.89687
C 11.40952 -5.79748 8.26767
O 11.17639 -6.76795 9.21817
O 13.12574 -6.49943 10.28737
C 12.06087 -7.09546 10.19440
C 12.84610 -8.51078 12.14685
C 11.71673 -8.22121 11.14578
H 9.58833 -7.73190 11.18054
H 10.14119 -8.74053 12.56174
H 10.52825 -5.72266 7.59854
H 11.57485 -4.81426 8.75564
H 12.29875 -6.06669 7.65964
H 13.04229 -7.62786 12.78966
H 12.56951 -9.36671 12.79862
H 13.78050 -8.77704 11.60915
H 10.54542 -6.98221 12.51562
H 11.55361 -9.13944 10.54045
C 15.14659 -5.38278 6.47723
C 13.90776 -9.17382 8.08753
O 14.66376 -8.14250 7.57294
O 14.06923 -8.47606 5.43769
C 14.71600 -7.82986 6.25279
C 15.60379 -6.51437 4.28012
C 15.59875 -6.68411 5.80696
H 15.18519 -5.47925 7.58372
H 15.81632 -4.54834 6.18060
H 14.05429 -9.21860 9.18492
H 12.83085 -9.00283 7.87420
H 14.22896 -10.14155 7.64657
H 14.58298 -6.28510 3.90494
H 16.28655 -5.68804 3.98882
H 15.96436 -7.44529 3.79255
H 14.10806 -5.13078 6.17426
H 16.63929 -6.90695 6.12906
C 16.20994 -6.47831 11.16133
C 18.19623 -3.54297 13.59358
O 17.79539 -4.33836 12.54161
O 19.01465 -6.12541 13.12627
C 18.22971 -5.60864 12.34110
C 18.36181 -7.76618 11.02039
C 17.73675 -6.36721 11.12659
H 15.75005 -5.46836 11.18136
H 15.84432 -7.00270 10.25252
H 17.68885 -2.55932 13.51847
H 17.91900 -4.01621 14.55957
H 19.29475 -3.38274 13.55531
H 18.09351 -8.38592 11.90330
H 18.00105 -8.27862 10.10289
H 19.46828 -7.68687 10.95792
H 15.87630 -7.04120 12.05980
H 18.02696 -5.79382 10.21991
end
driver
maxiter 100
loose
end
basis small
* library sto-3g
end
basis large
* library 6-31G*
end
set "ao basis" small
scf
vectors input atomic output small.mos
end
task scf
set "ao basis" large
scf
maxiter 100
direct
vectors input project small small.mos output hf.movecs
end
task scf energy
dft
maxiter 500
xc b3lyp
mult 1
disp vdw 3
convergence energy 1e-3
vectors input hf.movecs output b3lyp0.movecs
end
task dft optimize
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