Page 1 of 1

Trying to calculate optical rotation

Posted: 31 Oct 2018, 15:27
by edulsa
Dear Users and Developers

I am a newbie in Dalton use as a tool to calculate molecular properties.
I found in manual (2016 version) input example to run a optical rotation calculation
**DALTON INPUT
.RUN PROPERTIES
**WAVE FUNCTIONS
.DFT
B3LYP
**PROPERTIES
.OPTROT
*ABALNR
.FREQUENCY
1
0.001
.WAVELENGTH
2
355.0 589.3
.THRESH
1.0D-4
**END OF DALTON INPUT

I submit this input and, apparently, it was finished without issues. However, I couldn´t find where (in which file) this result was printed. I search in .out file (attched in this email) and DALTON.PROP (where, I guess, calculated properties are shown). DALTON.PROP is showed above:

1 1 0 SCF/DFT -0.1033991363819682E+04 ENERGY ENERGY ENERGY ENERGY 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0 1 0
2 1 1 SCF/DFT 0.4046203861706807E+00 XDIPLEN XDIPLEN XDIPLEN XDIPLEN 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0 0 0
3 1 1 SCF/DFT -0.3643379949838325E+01 YDIPLEN YDIPLEN YDIPLEN YDIPLEN 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0 0 0
4 1 1 SCF/DFT -0.6464059761062639E+00 ZDIPLEN ZDIPLEN ZDIPLEN ZDIPLEN 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0 0 0
5 1 666 THE_END 0.0000000000000000E+00 ALL_DONE ALL_DONE ALL_DONE ALL_DONE 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0 0 0


Please, could you give some hint or point to me where is my mistake?

Thanks in advance for your attention

Eduardo
Dep. Química - Universidade Federal do Parana / Brazil

Re: Trying to calculate optical rotation

Posted: 31 Oct 2018, 15:46
by magnus
Look for the follwing header in the output file:

Code: Select all

              ++++++++++++++++++++++++++++++++++++++++++++++++++++++
              ++++++++++++++++++ Optical rotation ++++++++++++++++++
              ++++++++++++++++++++++++++++++++++++++++++++++++++++++

Re: Trying to calculate optical rotation

Posted: 31 Oct 2018, 18:54
by edulsa
Magnus

Thank you very much: I was looking in the wrong file and I couldn´t see the obvious in .out file.
Please, there is no mention about units: I think that values showed are in degrees, am I right?

My best wishes

Re: Trying to calculate optical rotation

Posted: 01 Nov 2018, 17:40
by kennethruud
The optical rotation reported is the specific optical rotation, which is given in degrees/(dm g/cm^3).


Kenneth

Re: Trying to calculate optical rotation

Posted: 11 Nov 2018, 02:52
by xiongyan21
I repeated your calculation based on your input provided here but with shorter time and slight different results
...Optical rotation summary
------------------------

Frequency: 0.001000 au = 45563.352949 nm

Beta (London) : 0.753450
Beta (No-London) : 0.504705
Optical rotation (London) : 0.016125
Optical rotation (No-London) : 0.010801

Frequency: 0.128347 au = 355.000000 nm

Beta (London) : -525.310443
Beta (No-London) : -594.725922
Optical rotation (London) :************
Optical rotation (No-London) :************

Frequency: 0.077318 au = 589.300000 nm

Beta (London) : 120.955333
Beta (No-London) : 109.148041
Optical rotation (London) :15474.868240
Optical rotation (No-London) :13964.258636
...
.-------------------------------------------.
| End of Static Property Section (ABACUS) - |
`-------------------------------------------'

Total CPU time used in DALTON: 1 hour 57 minutes 45 seconds
Total wall time used in DALTON: 1 hour 58 minutes 51 seconds


Date and time (Darwin) : Sun Nov 11 01:03:03 2018
...

Re: Trying to calculate optical rotation

Posted: 11 Nov 2018, 12:10
by hjaaj
I think that your frequencies are very close to resonance and that this causes the very big values. I suggest you look into using damping in Dalton to model the resonance (and close to resonance) situation.