Hello!
I am trying to calculate the sumatriptan molecule, but it has been counting for five days and it does not stop. It seems to me that it is too long and I am doing something wrong. Please tell me what could be the problem?
Input:
# avogadro generated ORCA input file
# Basic Mode
#
! BP RI OPT FREQ def2-TZVP def2/J MORead
%moinp "sum.gbw"
* xyz 0 1
N -1.99683 -0.61751 0.56068
C -3.38421 -1.05078 0.53663
S -1.46076 0.59672 -0.38865
O -0.60439 1.41760 0.41204
H -4.06231 -0.32173 0.98125
H -3.45379 -1.98810 1.08542
H -3.70087 -1.22880 -0.48731
H -1.53765 -0.61339 1.45140
C -0.46185 -0.19150 -1.64040
C 0.72017 -0.96656 -1.11643
C 0.68937 -2.35779 -1.09780
C 1.77154 -3.09770 -0.62587
C 2.88728 -2.42792 -0.16698
C 2.92766 -1.02970 -0.17915
C 1.85318 -0.29474 -0.65060
H -0.18968 -2.87637 -1.45847
H 1.87232 0.78581 -0.64740
H 1.72750 -4.17956 -0.62422
C 4.23502 -0.58695 0.36624
C 4.93830 -1.67431 0.69163
C 4.18600 -2.94746 0.39508
H 5.93031 -1.67976 1.11862
H 4.03032 -3.54919 1.29574
H 4.71826 -3.58102 -0.32107
H -1.14698 -0.81816 -2.20688
H -0.16123 0.63830 -2.28024
O -2.58377 1.16383 -1.07227
C 4.56722 0.87357 0.52634
C 6.00389 1.26215 0.89652
H 3.89398 1.26473 1.29479
H 4.30255 1.40727 -0.38913
N 6.84232 1.59565 -0.23722
C 8.04565 2.28579 0.15422
C 7.10642 0.51320 -1.15266
H 7.66638 0.88911 -2.00983
H 6.17908 0.08687 -1.52887
H 7.69254 -0.30320 -0.70096
H 8.59085 2.61615 -0.73072
H 8.72882 1.66328 0.75482
H 7.79999 3.17177 0.74083
H 6.46026 0.48850 1.53323
H 5.94667 2.15757 1.51494
*
Following on from the comment of Aleksandr A. Chamkin
, it is probably useful to provide some information about how far the job has progressed. Calculating the analytic hessian for a molecule of that size wouldn't be trivial. Has the optimisation completed?
I started the calculations on Friday and everything was calculated the same day. However, the first values are not zero, although it says everywhere that the first five or six values should be zero. Does this mean that I have some kind of error again?
Dear Aleksandr A. Chamkin
Thank you very much for your answer!
How did you know that there are 758 basic sets? I have only just started reading textbooks, so I don't know what is better - when this number is large or small?
Thank you for the questions you wrote, now I will check these parameters to know that everything went well.
Dear Pablo Mtz
I don't think there's a problem with that, but I guess I still need to learn how to parallelize the process to make it faster.
Dear Frederick Bennett
I did geometry optimization in advance. It's a mystery to me why I did the same thing twice. And the first time nothing worked, but the second time everything calculated
First frequencies (+ I added energy plot):
Frequencies Intensities
-6.68 0
9.34 0.337559
33.08 1.01676
39.7 0.196993
49.62 0.97324
59.54 0.54892
61.13 0.104158
92.6 0.683166
120.91 0.105277
142.44 0.593355
153.1 1.34938
Dear Polina Kobchikova , since Aleksandr A. Chamkin
did it in one hour, and you are not running in parallel, you probably need more computational resources. DFT is not meant to be run in one CPU.The image you posted shows 13 iterations in five days, which indicates you need more cpus, otherwise it'll take several weeks.
Best, Pablo
Aleksandr A. Chamkin
thank you very much! I really appreciate you spending so much time on my question!Pablo Mtz I see, thank you for your advice!
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