Which test illustrates SHG calculation in Dalton

Find answers or ask questions regarding Dalton calculations.
Please upload an output file showing the problem, if applicable.
(It is not necessary to upload input files, they can be found in the output file.)

xiongyan21
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Which test illustrates SHG calculation in Dalton

Post by xiongyan21 » 14 Feb 2020, 04:53

I wish to calculate SHG, Kerr effect, etc. of organic molecules, but I am not familiar with the related inputs in DALTON.
Could you please tell me which test in Dalton illustrates them?

Thanks.

Very Best Regards!
Last edited by xiongyan21 on 10 Mar 2020, 15:07, edited 2 times in total.

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Re: Which test illustrates SHG calculation in Dalton

Post by magnus » 14 Feb 2020, 09:23

For SCF and MCSCF there is rsp_2ndharm and I suggest that you also take a look at section 30.1.4 in the manual. For CC there is cc_rsp_betafreq and cc_rsp_betafreq2, and the relevant section in the manual is 32.4.

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Re: Which test illustrates SHG calculation in Dalton

Post by xiongyan21 » 02 Mar 2020, 10:44

Dear all
Could you please tell me the relationship between data expressed in terms of esu. and a.u.?
Thanks a lot.
Very Best Regards!

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Re: Which test illustrates SHG calculation in Dalton

Post by taylor » 02 Mar 2020, 12:50

All of the fundamental constants needed for units conversion are listed in the file
DALTON/include/codata.h
in the Dalton source tree. My experience is that it is usually better to calculate the conversion factors oneself from these, rather than rely on other people who may not be using the same data or the same precision.

Best regards
Pete

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Re: Which test illustrates SHG calculation in Dalton

Post by xiongyan21 » 03 Mar 2020, 04:19

Thanks a lot.
I have found the reference of codata recommended indexed there, and will carefully read it.

Very Best Regards!

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Re: Which test illustrates SHG calculation in Dalton

Post by xiongyan21 » 03 Mar 2020, 06:06

I began from using DALTON 2016.2 to calculate Beta by HF of aniline, the .dal file was form Pehf_beta in DALTON test, and the geometry was optimized by B3LYP with 6-311G++(2d,2p) employing GAMESS. Here the basis set is 6-31G.

The error is ~/dalton2016.2/build/basis
Note: The following floating-point exceptions are signalling: IEEE_DIVIDE_BY_ZERO
STOP ERROR: potential input file not found
aniline.tar.gz has been copied to /applications/computation5/dalton2016.2/build
Output is in ~/dalton2016.2/build/aniline.log as requested in input.

input
**DALTON
.RUN RESPONSE
.PEQM
**WAVE FUNCTIONS
.HF
**RESPONSE
*QUADRATIC
.DIPLEN
.FREQUE
2
0.00 0.006
**END OF

What causes the error?

Very Best Regards!

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Re: Which test illustrates SHG calculation in Dalton

Post by magnus » 03 Mar 2020, 06:23

The error message tells you what is wrong:
STOP ERROR: potential input file not found
It's because you took the dal file from a polarizable embedding test which requires a potential input file. Removing the ".PEQM" keyword will disable polarizable embedding.

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Re: Which test illustrates SHG calculation in Dalton

Post by xiongyan21 » 03 Mar 2020, 08:00

Thanks a lot.
It works!

Very Best Regards!
...
======================================================================
--- L I N E A R R E S P O N S E F U N C T I O N S ---
======================================================================

The -<<A;B>>(omega_b) functions from vectors generated
in a *QUADRA calculation of <<A;B,C>>(omega_b,omega_c)

Note: the accuracy of off-diagonal elements will be linear
in the convergence threshold THCLR = 1.00D-03


Perturbation symmetry. KSYMOP: 1
Perturbation spin symmetry.TRPLET: F
Orbital variables. KZWOPT: 1300
Configuration variables. KZCONF: 0
Total number of variables. KZVAR : 1300

@ Singlet linear response function in a.u.

@ A operator, symmetry, frequency: XDIPLEN 1 -0.000000
@ B operator, symmetry, frequency: XDIPLEN 1 0.000000

@ Value of linear response -<<A;B>>(omega): 72.779263824219

@ Singlet linear response function in a.u.

@ A operator, symmetry, frequency: YDIPLEN 1 -0.000000
@ B operator, symmetry, frequency: XDIPLEN 1 0.000000

...

Results from quadratic response calculation
--------------------------------------------

@ B-freq = 0.000000 C-freq = 0.000000 beta(X;X,X) = 1.73000832
...
@ B-freq = 0.006000 C-freq = 0.000000 beta(X;X,X) = 1.73021905
...
Total CPU time used in RESPONSE: 49.12 seconds
Total wall time used in RESPONSE: 49.17 seconds


.-------------------------------------------.
| End of Dynamic Property Section (RESPONS) |
`-------------------------------------------'

Total CPU time used in DALTON: 1 minute 2 seconds
Total wall time used in DALTON: 1 minute 2 seconds


Date and time (Darwin) : Tue Mar 3 14:47:41 2020
Host name : ...

GAMESS implementing some correction to dynamic polarizability of polyatomic molecules, also using TDHF, gives the following in terms of a.u.
Beta tensor [in au]( -0.006000; 0.006000, 0.000000)
x y z
xx. 1.733832 ...

Reference Second-order polarizabilities of some aromatic molecules gives experimental beta(x) of liquid aniline of 1.2+-0.3^-30 esu. at the coherence length of 7.6 micrometers
Last edited by xiongyan21 on 04 Mar 2020, 14:19, edited 3 times in total.

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Re: Which test illustrates SHG calculation in Dalton

Post by xiongyan21 » 04 Mar 2020, 08:12

Using coupled cluster method and 6-31G with Dalton2016.2, the following could be obtained

....
+---------------------------------------------------------------------------------------+
! FINAL CCSD RESULTS FOR THE FIRST HYPERPOLARIZABILITIES !
+---------------------------------------------------------------------------------------+


A operator B operator C operator property
------------------------------------------------------------------------------------------------------

XDIPLEN (unrel.) -0.0000 XDIPLEN (unrel.) 0.0000 XDIPLEN (unrel.) 0.0000 0.53430526
-0.0120 0.0060 0.0060 0.53061585
...
CPU and wall time for CC : 7874.921 4867.660


Date and time (Darwin) : Wed Mar 4 14:34:52 2020
Host name : ...

and the input is
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRAL
.DIPLEN
**WAVE FUNCTIONS
.CC
*CC INPUT
.CCS
.CC2
.CCSD
*CCFOP
.DIPMOM
*CCLR
.OPERATOR
XDIPLEN XDIPLEN
YDIPLEN YDIPLEN
ZDIPLEN ZDIPLEN
.FREQUE
2
0.00 0.006
.DISPCF
6
*CCQR
.OPERATOR
XDIPLEN XDIPLEN XDIPLEN
YDIPLEN YDIPLEN YDIPLEN
ZDIPLEN ZDIPLEN ZDIPLEN
.MIXFRE
2
0.00 0.006
0.00 0.006
**END OF DALTON INPUT

Reference Ultrafast dynamics of liquid aninilines studied by the optical Kerr effect also provides some experinental data.


Could professors and doctors comment on the various calculated results and how they could be compared with experimental data?
According to the article of the authors programming that in GAMESS, all the direvatives, etc, assembled together could reproduce the chief peak of experimental hyper-Raman scattering intensity spectra of CH4, with a small peak identified, which was almost hidden in the background.

Very Best Regards!
Last edited by xiongyan21 on 23 Mar 2020, 02:48, edited 3 times in total.

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Re: Which test illustrates SHG calculation in Dalton

Post by xiongyan21 » 04 Mar 2020, 13:07

I previously had a reference on the comparison of theoretical and experimental hyperpolarizabilities in JCP, where some conventions were introduced, and I will read it carefully.

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Re: Which test illustrates SHG calculation in Dalton

Post by xiongyan21 » 06 Mar 2020, 09:34

I understand a factor, making esu an energy unit, should be included to transform esu into energy unit a.u.
Last edited by xiongyan21 on 07 Mar 2020, 09:54, edited 3 times in total.

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Re: Which test illustrates SHG calculation in Dalton

Post by taylor » 06 Mar 2020, 10:07

First, would you please not post outputs or output fragments inline! It makes messages very difficult to read in some browsers and on some machines. There are perfectly good mechanisms for attaching files.

Second, atomic units are a system of units, like SI. In a. u. certain fundamental quantities are defined as unity, which greatly simplifies manipulations within electronic structure programs. The atomic unit of energy is the hartree, with the symbol Eh. The atomic unit of length is the bohr with the symbol a0, etc. Where there is no agreed name for a particular atomic unit for some quantity one often just uses "a.u." to indicate this particular system of units.

Third, I think you have to accept that this forum is primarily related to the use and capabilities of the Dalton program. Commenting "on the various calculated results and how they could be compared with experimental data" is a bit beyond the scope of the forum, unless you are lucky enough to find another user or developer with exactly the right background to comment. And I am certainly no expert on SHG. But I do know a bit about basis sets and about electron corrrelation, and I regret to say that CC results with a 6-31G basis set for any property for any molecule are likely to be utter garbage. I have posted so many times about the deficiencies of these basis sets that I am not prepared to do it again here. And in a basis set without polarization functions inclusion of correlation via any orbital-based method is utterly pointless. Description of electric properties in a basis set without polarization functions (and typically diffuse ones) is equally pointless. So I am afraid this level of calculation will only give anything vaguely resembling experiment because of massive error cancellation. That may work in some cases, but the problem is that it doesn't always work...

Best regards
Pete

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Re: Which test illustrates SHG calculation in Dalton

Post by xiongyan21 » 06 Mar 2020, 10:19

I just use 6-31G to try and wish to know how to change a.u. into .edu. I will use accd and retry.
The reference in JCP commented on the electron correlation which does make a difference even for some diatomic molecules., but it gave examples, from other references, e.g, for para-nitroaniline, MP2 gave beta of SHG of 10.5 esu*10^-30, INDO/S gave 21.1 esu*10^-30( becoming 30.6 esu*10^-30 using two-level model), and the experimental value was 35.4+-0.9 esu*10^-30 in 1,4-dioxane.
It is not easy to include smd in TDHF, because it may fail.
Last edited by xiongyan21 on 11 Mar 2020, 00:29, edited 4 times in total.

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Re: Which test illustrates SHG calculation in Dalton

Post by xiongyan21 » 06 Mar 2020, 11:12

Dear Dr. Olsen
If I wish to include solvation into TDHF, in addition to .PEQM, what keywords should be added?

Thanks a lot.
Very Best Regards!

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Re: Which test illustrates SHG calculation in Dalton

Post by magnus » 06 Mar 2020, 11:16

Polarizable embedding is a QM/MM type embedding so it requires that you explicitly include statistical sampling of structures, e.g., through molecular dynamics. I recommend this tutorial paper if you're interested: https://onlinelibrary.wiley.com/doi/ful ... /qua.25717

Of course the easy way to include solvation in Dalton is to use PCM. For this I recommend that you start by taking a look at chapter 14 in the Dalton manual.

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Re: Which test illustrates SHG calculation in Dalton

Post by xiongyan21 » 06 Mar 2020, 11:23

Thanks a lot.
I am going to calculate beta of para-nitroaniline with PCM.

Very Best Regards!
Last edited by xiongyan21 on 10 Mar 2020, 11:38, edited 6 times in total.

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Re: Which test illustrates SHG calculation in Dalton

Post by taylor » 06 Mar 2020, 12:49

It appears my earlier posting was not clear. It does not matter which correlation treatment you use (you said you would try ACCD, but what I write here applies to any treatment of dynamical electron correlation, starting with MP2 and climaxing with full CI): unless you have a basis set with polarization functions the calculation is an exercise in pointlessness. It is simply a waste of computer time. This has been known since before I was born. The absolute smallest basis set in size that can give even qualitatively sensible answers is something split-valence plus polarization. Like cc-pVDZ, or perhaps pc-1. Note that 6-31G**blahblah will not do, and nor will replacing 6-31 with 6-311 (the former is hopelessly compromised by the constraints in s and p exponents and the latter turns out in practice to be simply double-zeta in the core). In addition, any property that involves an electric field perturbation requires additional attention to the basis set to ensure that the wave function can respond to the applied perturbation. There are many many papers and reviews in which these topics have been revisited again and again.

I repeat, your calculation is fundamentally flawed if you use a basis set like 6-31G. Starting to look at things like solvent effects is heading in the wrong direction: if you cannot describe the free molecule adequately, it is useless to start looking at subtle effects like solvation.

Best regards
Pete

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Re: Which test illustrates SHG calculation in Dalton

Post by xiongyan21 » 06 Mar 2020, 15:28

Sorry for this abbreviation.
ACCD is aug-cc-pvdz, and the experimental data of PNA were obtained in solutions.
Last edited by xiongyan21 on 10 Mar 2020, 11:39, edited 1 time in total.

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Re: Which test illustrates SHG calculation in Dalton

Post by xiongyan21 » 08 Mar 2020, 02:02

CC2 and aug-cc-pvdz gives
+--------------------------------------------------------------------------------------+
! FINAL CC2 RESULTS FOR THE FIRST HYPERPOLARIZABILITIES !
+--------------------------------------------------------------------------------------+


A operator B operator C operator property
------------------------------------------------------------------------------------------------------

XDIPLEN (unrel.) -0.0000 XDIPLEN (unrel.) 0.0000 XDIPLEN (unrel.) 0.0000 0.90796725
-0.0120 0.0060 0.0060 0.90362549



------------------------------------------------------------------------------------------------------
6-31G gives
+--------------------------------------------------------------------------------------+
! FINAL CC2 RESULTS FOR THE FIRST HYPERPOLARIZABILITIES !
+--------------------------------------------------------------------------------------+


A operator B operator C operator property
------------------------------------------------------------------------------------------------------

XDIPLEN (unrel.) -0.0000 XDIPLEN (unrel.) 0.0000 XDIPLEN (unrel.) 0.0000 1.2190352
-0.0120 0.0060 0.0060 1.2166503
------------------------------------------------------------------------------------------------------

HF and aug-cc-pvdz using Dalton2016.2 gives
...
@ B-freq = 0.000000 C-freq = 0.000000 beta(X;X,X) = 1.05916178

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Re: Which test illustrates SHG calculation in Dalton

Post by xiongyan21 » 10 Mar 2020, 10:58

Reference Quantum mechanical study and spectroscopic (FT-IR, FT-Raman, 13C, 1H) study, first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis of 2-acetoxybenzoic acid by density functional methods gives the factors to change a.u. into esu of alpha and beta, respectively.

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Re: Which test illustrates SHG calculation in Dalton

Post by xiongyan21 » 11 Mar 2020, 22:36

Aug-cc-pvdz and CCSD gives the following with Dalton2016.2


+---------------------------------------------------------------------------------------+
! FINAL CCSD RESULTS FOR THE FIRST HYPERPOLARIZABILITIES !
+---------------------------------------------------------------------------------------+


A operator B operator C operator property
------------------------------------------------------------------------------------------------------

XDIPLEN (unrel.) -0.0000 XDIPLEN (unrel.) 0.0000 XDIPLEN (unrel.) 0.0000 0.44961733
-0.0120 0.0060 0.0060 0.44481616



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


------------------------------------------------------------------------------------------------------
...

Total CPU time used in DALTON: 118 hours 12 minutes 18 seconds
Total wall time used in DALTON: 69 hours 59 minutes 9 seconds


Date and time (Darwin) : Thu Mar 12 03:50:51 2020
Host name : ...

The values of beta(x,x,x) of gaseous aniline is more than three times greater than that obtained by SHG of liquid aniline in Second-order polarizabilities of some aromatic molecules. Perhaps dispersion makes a difference.
I will try to find the experimental result of gaseous aniline, and try PCM in aniline if the parameters existing.

Very Best regards!
Last edited by xiongyan21 on 23 Mar 2020, 02:50, edited 6 times in total.

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Re: Which test illustrates SHG calculation in Dalton

Post by xiongyan21 » 12 Mar 2020, 02:45

When I try to include aniline into aniline solvation with PCM, the following error appears
... *******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************

--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1

HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
Static molecular property section will be executed (ABACUS module)
--------------------------------------------------------------------------------

** LOOKING UP INTERNALLY STORED DATA FOR SOLVENT = C6H5NH2 **
Optical and physical constants:
EPS= 6.890; EPSINF= 2.506; RSOLV= 2.800 A; VMOL= 91.150 ML/MOL;
TCE= 8.50000D-04 1/K; STEN= 42.790 DYN/CM; DSTEN= 0.7310; CMF= 0.9720


-----------------------------------
Input for PCM solvation calculation
-----------------------------------
ICOMPCM = 0 SOLVNT=C6H5NH2 EPS = 6.8900 EPSINF= 2.5060
RSOLV = 2.8000

ICESPH = 0 NESFP = 0
OMEGA = 40.0000 RET = 0.2000 FRO = 0.7000

IPRPCM= 0

NON-EQ = F NEQRSP =F

--- SEVERE ERROR, PROGRAM WILL BE ABORTED ---
Date and time (Darwin) : Thu Mar 12 09:40:30 2020
Host name : appledeMac-mini.local

@ MPI MASTER, node no.: 0
@ Reason: ILLEGAL KEYWORD IN PCMCAV

Total CPU time used in DALTON: 0.00 seconds
Total wall time used in DALTON: 0.00 seconds


QTRACE dump of internal trace stack

========================
level module
========================
2 DALTON_GNRLI
1 DALTON main
========================

The input is **DALTON INPUT
.RUN WAVE FUNCTION
.RUN PROPERTIES
*PCM
.SOLVNT
WATER
.NPCMMT
0
.NESFP
5
.ICESPH
2
.NEQRSP
*PCMCAV
.RIN
1.7
2.0
1.4
1.6
1.2
.INA
1
2
3
4
5
.AREATS
0.50
**WAVE FUNCTION
.HF
**PROPERTIES
.OPTROT
*ABALNR
.FREQUE
1
.0773178
.THRESH
8.0D-4
**END OF INPUT

Perhaps it is not feasible, and explicit solvation should be applied.

Very Best Regards!
Last edited by xiongyan21 on 14 Mar 2020, 11:15, edited 1 time in total.

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Re: Which test illustrates SHG calculation in Dalton

Post by xiongyan21 » 12 Mar 2020, 16:03

Aug-cc-pvdz and HF gives the following of gaseous 2,4,5-trichloaniline, preoptimized using 6-311G++(2d,2p) by GAMESS, at 1910nm
@ B-freq = 0.000000 C-freq = 0.000000 beta(X;X,X) = 30.12344382,
but reference Spectroscopic (FT-IR, FT-Raman, UV and NMR) investigation and NLO, HOMO–LUMO, NBO analysis of organic 2,4,5-trichloroaniline gives that of 61.8847 a.u. using 6-311G(d,p).
This is an unbelievable discrepancy, one time greater!

Very Best Regards!

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Re: Which test illustrates SHG calculation in Dalton

Post by xiongyan21 » 13 Mar 2020, 06:41

It seems there is few published reliable SHG data of pesticides.
Very Best Regards!
Last edited by xiongyan21 on 14 Mar 2020, 10:50, edited 1 time in total.

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Re: Which test illustrates SHG calculation in Dalton

Post by xiongyan21 » 14 Mar 2020, 10:49

Perhaps Prof. Gordon, et al.' s article Dynamic polarizability, dispersion coefficient C6 and dispersion energy in the effective fragment potential method can also help to calculate this, i.e., dispersion plays an impotant role.

Very Best Regards!

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