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Geometry Optimization of oxi-methylphenantrene using DFT in GAMESS
roo_sado:
Hey! So, I'm not sure if this is supposed to happen, as my teacher hasn't replied to my queries, but my program has been running for well over 2 hours now, and yesterday I left it running for 11 hours and got nothing.
I'm supposed to do a vibrational analysis of the molecule, but for that I need the correct geometry. The teacher gave us a few specific functionals we should be using, and for the current optimization I'm running I'm using PBE exchange + PBE correlation.
Please help, I have to run 5 more files and at +12 hours per file I won't be done in time...
Thanks
P.D.
Here's the input file I used.
$BASIS GBASIS=N21 NGAUSS=3 $END
$CONTRL SCFTYP=UHF RUNTYP=OPTIMIZE DFTTYP=PBE MAXIT=99 $END
$SYSTEM MWORDS=5 $END
$STATPT OPTTOL=0.0001 NSTEP=20 HESS=CALC $END
$FORCE METHOD=SEMINUM VIBANL=.FALSE. $END
$DATA
Title
C1
C 6.0 3.13984 0.61327 0.30139
C 6.0 3.45596 -0.69886 -0.03575
C 6.0 2.43944 -1.60595 -0.32763
C 6.0 1.08918 -1.22237 -0.28903
C 6.0 0.72629 0.10535 0.05056
C 6.0 1.78990 0.99942 0.34164
C 6.0 -0.66926 0.46599 0.08019
C 6.0 -1.64470 -0.51708 -0.23204
C 6.0 -1.24719 -1.81496 -0.56145
C 6.0 0.10012 -2.16249 -0.58936
C 6.0 -1.15322 1.76017 0.40510
C 6.0 -2.51803 2.06763 0.42023
C 6.0 -3.43710 1.08145 0.10889
C 6.0 -3.01262 -0.19915 -0.21420
C 6.0 4.21383 1.61069 0.62039
H 1.0 4.49121 -1.02857 -0.07523
H 1.0 2.71398 -2.62615 -0.58873
H 1.0 1.57721 2.03109 0.60893
H 1.0 -1.98725 -2.57557 -0.80203
H 1.0 0.36862 -3.18388 -0.85096
H 1.0 -0.46536 2.56266 0.65544
H 1.0 -2.83244 3.07429 0.67576
H 1.0 -3.76043 -0.95148 -0.45378
O 8.0 -4.77724 1.32932 0.10809
H 1.0 -4.92104 2.25938 0.34780
H 1.0 5.21164 1.16702 0.53966
H 1.0 4.09254 1.98085 1.64346
H 1.0 4.16441 2.45366 -0.07636
$END
Orcio_87:
Have you see your compound ?
All hydrogens lies on a different plane than carbon atoms !!!
Besides - you do not need UHF if molecule is not radical (and I don't see any special multiplicity).
Also - molecule should be planar so application of Cs point group will reduce calculation time.
roo_sado:
--- Quote from: Orcio_Dojek on May 16, 2021, 03:47:20 PM ---Have you see your compound ?
All hydrogens lies on a different plane than carbon atoms !!!
Besides - you do not need UHF if molecule is not radical (and even for radicals sometimes ROHF is good enough).
Also - molecule should be planar so application of Cs point group will reduce calculation time.
--- End quote ---
I have seen the molecule, the only hydrogen atoms that seem to be off the plane are the ones in the methyl group, how would I align those?
Orcio_87:
--- Quote from: roo_sado --- $DATA
Title
C1
C 6.0 3.13984 0.61327 0.30139
C 6.0 3.45596 -0.69886 -0.03575
C 6.0 2.43944 -1.60595 -0.32763
C 6.0 1.08918 -1.22237 -0.28903
C 6.0 0.72629 0.10535 0.05056
C 6.0 1.78990 0.99942 0.34164
C 6.0 -0.66926 0.46599 0.08019
C 6.0 -1.64470 -0.51708 -0.23204
C 6.0 -1.24719 -1.81496 -0.56145
C 6.0 0.10012 -2.16249 -0.58936
C 6.0 -1.15322 1.76017 0.40510
C 6.0 -2.51803 2.06763 0.42023
C 6.0 -3.43710 1.08145 0.10889
C 6.0 -3.01262 -0.19915 -0.21420
C 6.0 4.21383 1.61069 0.62039
H 1.0 4.49121 -1.02857 -0.07523
H 1.0 2.71398 -2.62615 -0.58873
H 1.0 1.57721 2.03109 0.60893
H 1.0 -1.98725 -2.57557 -0.80203
H 1.0 0.36862 -3.18388 -0.85096
H 1.0 -0.46536 2.56266 0.65544
H 1.0 -2.83244 3.07429 0.67576
H 1.0 -3.76043 -0.95148 -0.45378
O 8.0 -4.77724 1.32932 0.10809
H 1.0 -4.92104 2.25938 0.34780
H 1.0 5.21164 1.16702 0.53966
H 1.0 4.09254 1.98085 1.64346
H 1.0 4.16441 2.45366 -0.07636
$END
--- End quote ---
You need to correct every one hydrogen + oxygen atom, not just methyl group.
roo_sado:
--- Quote from: Orcio_Dojek on May 16, 2021, 04:13:52 PM ---
You need to correct every one hydrogen + oxygen atom, not just methyl group.
--- End quote ---
Right, I'm sorry, this is how the molecule looks right now. Are you saying I should be building the molecule aligned relative to, say XY?
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