Search found 202 matches

by xiongyan21
06 Apr 2020, 04:59
Forum: Running Dalton
Topic: Which test illustrates SHG calculation in Dalton
Replies: 39
Views: 8273

Re: Which test illustrates SHG calculation in Dalton

To my dismay, the aug-cc-pvdz CCSD calculation of beta(ZZZ) of HF using DALTON2016.2 and NWCHEM7.0.0 can give -13.501 a.u., and -11.795 a.u., respectively. NWCHEM 7.0.0 can give chi(parallel)=-4.53*10^-32 esu, close to the experimental value -4.70*10^-32 esu., but with d-aug-cc-pvdz, CCSD in NWCHEM7...
by xiongyan21
05 Apr 2020, 12:18
Forum: Running Dalton
Topic: Which test illustrates SHG calculation in Dalton
Replies: 39
Views: 8273

Re: Which test illustrates SHG calculation in Dalton

According to Table VIII in reference Molecular vibrational and rotational motion in static and dynamic fields , axial beta(vibrational) calculated can be 10.041,10.99 and 10.51, and beta(averaged over the vibrational gound state) calculated can be -10.505 and -8.47. It is stated in this reference th...
by xiongyan21
02 Apr 2020, 10:29
Forum: Running Dalton
Topic: Which test illustrates SHG calculation in Dalton
Replies: 39
Views: 8273

Re: Which test illustrates SHG calculation in Dalton

Dear Prof. Jensen
Thanks a lot.

Very Best Regards!
by xiongyan21
02 Apr 2020, 04:20
Forum: Running Dalton
Topic: Which test illustrates SHG calculation in Dalton
Replies: 39
Views: 8273

Re: Which test illustrates SHG calculation in Dalton

Dear All
Can Dalton calculate nonlinear optical properties of polymers ?
Very Best Regards!
by xiongyan21
29 Mar 2020, 17:12
Forum: Running Dalton
Topic: Which test illustrates SHG calculation in Dalton
Replies: 39
Views: 8273

Re: Which test illustrates SHG calculation in Dalton

I am not interested in your question, and I think you can do this easily by yourself.
by xiongyan21
29 Mar 2020, 14:12
Forum: Running Dalton
Topic: Which test illustrates SHG calculation in Dalton
Replies: 39
Views: 8273

Re: Which test illustrates SHG calculation in Dalton

''Measurements and Calculations of the Hyperpolarkabilities of Atoms and Small Molecules in the Gas Phase gives experimental'' beta=-11.0+-1.0 a.u. at 694.3 nm.

Table XIII. in this Chemical Reviews article gives beta (parallel) of -7.3 a.u. using ab initio.
by xiongyan21
22 Mar 2020, 04:23
Forum: Running Dalton
Topic: Which test illustrates SHG calculation in Dalton
Replies: 39
Views: 8273

Re: Which test illustrates SHG calculation in Dalton

Perhaps owing to the network traffic problem, I just can read Dr. Taylor's suggestion. Aug-cc-pvdz already adds diffuse . Prof. Grodon's article compared the effects of basis sets when using explicit solvation, important for solutions and aggregates. 6-31G is just for warming up exercises, and for t...
by xiongyan21
22 Mar 2020, 03:31
Forum: Running Dalton
Topic: Which test illustrates SHG calculation in Dalton
Replies: 39
Views: 8273

Re: Which test illustrates SHG calculation in Dalton

I use the specific GAMESS input making software waMacMolPlt to redraw the molecule, then use mp2 and 6-311G++(2d,2p) to find the following equilibrium geometry of HF having c2v geometry. DALTO2016.2 gives +---------------------------------------------------------------------------------------+ ! FIN...
by xiongyan21
22 Mar 2020, 03:28
Forum: Running Dalton
Topic: Which test illustrates SHG calculation in Dalton
Replies: 39
Views: 8273

Re: Which test illustrates SHG calculation in Dalton

I first used B3LYP 6-311G++(2d,2p) by GAMESS to optimize HF, and then used NWCHEM7.0.0, GAMESS and Dalton2016.2 to calculate the hyperpolarizability of HF. Dalton2016.2 using the same basis set and c2v symmetry gives ZDIPLEN (unrel.) -0.0000 ZDIPLEN (unrel.) 0.0000 ZDIPLEN (unrel.) 0.0000 8.8915460 ...
by xiongyan21
14 Mar 2020, 10:49
Forum: Running Dalton
Topic: Which test illustrates SHG calculation in Dalton
Replies: 39
Views: 8273

Re: Which test illustrates SHG calculation in Dalton

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!
by xiongyan21
13 Mar 2020, 06:41
Forum: Running Dalton
Topic: Which test illustrates SHG calculation in Dalton
Replies: 39
Views: 8273

Re: Which test illustrates SHG calculation in Dalton

It seems there is few published reliable SHG data of pesticides.
Very Best Regards!
by xiongyan21
12 Mar 2020, 16:03
Forum: Running Dalton
Topic: Which test illustrates SHG calculation in Dalton
Replies: 39
Views: 8273

Re: Which test illustrates SHG calculation in Dalton

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...
by xiongyan21
12 Mar 2020, 02:45
Forum: Running Dalton
Topic: Which test illustrates SHG calculation in Dalton
Replies: 39
Views: 8273

Re: Which test illustrates SHG calculation in Dalton

When I try to include aniline into aniline solvation with PCM, the following error appears ... ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -...
by xiongyan21
11 Mar 2020, 22:36
Forum: Running Dalton
Topic: Which test illustrates SHG calculation in Dalton
Replies: 39
Views: 8273

Re: Which test illustrates SHG calculation in Dalton

Aug-cc-pvdz and CCSD gives the following with Dalton2016.2 +---------------------------------------------------------------------------------------+ ! FINAL CCSD RESULTS FOR THE FIRST HYPERPOLARIZABILITIES ! +---------------------------------------------------------------------------------------+ A ...
by xiongyan21
10 Mar 2020, 10:58
Forum: Running Dalton
Topic: Which test illustrates SHG calculation in Dalton
Replies: 39
Views: 8273

Re: Which test illustrates SHG calculation in Dalton

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.
by xiongyan21
08 Mar 2020, 02:02
Forum: Running Dalton
Topic: Which test illustrates SHG calculation in Dalton
Replies: 39
Views: 8273

Re: Which test illustrates SHG calculation in Dalton

CC2 and aug-cc-pvdz gives +--------------------------------------------------------------------------------------+ ! FINAL CC2 RESULTS FOR THE FIRST HYPERPOLARIZABILITIES ! +--------------------------------------------------------------------------------------+ A operator B operator C operator prope...
by xiongyan21
06 Mar 2020, 15:28
Forum: Running Dalton
Topic: Which test illustrates SHG calculation in Dalton
Replies: 39
Views: 8273

Re: Which test illustrates SHG calculation in Dalton

Sorry for this abbreviation.
ACCD is aug-cc-pvdz, and the experimental data of PNA were obtained in solutions.
by xiongyan21
06 Mar 2020, 11:23
Forum: Running Dalton
Topic: Which test illustrates SHG calculation in Dalton
Replies: 39
Views: 8273

Re: Which test illustrates SHG calculation in Dalton

Thanks a lot.

There are references on the hyperpolarizabilies of paranitroaniline in solutions, but I have not found that of aniline in solutions.

Very Best Regards!
by xiongyan21
06 Mar 2020, 11:12
Forum: Running Dalton
Topic: Which test illustrates SHG calculation in Dalton
Replies: 39
Views: 8273

Re: Which test illustrates SHG calculation in Dalton

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!
by xiongyan21
06 Mar 2020, 10:19
Forum: Running Dalton
Topic: Which test illustrates SHG calculation in Dalton
Replies: 39
Views: 8273

Re: Which test illustrates SHG calculation in Dalton

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 ga...
by xiongyan21
06 Mar 2020, 09:34
Forum: Running Dalton
Topic: Which test illustrates SHG calculation in Dalton
Replies: 39
Views: 8273

Re: Which test illustrates SHG calculation in Dalton

I understand a factor, making esu an energy unit, should be included to transform esu into energy unit a.u.
by xiongyan21
04 Mar 2020, 13:07
Forum: Running Dalton
Topic: Which test illustrates SHG calculation in Dalton
Replies: 39
Views: 8273

Re: Which test illustrates SHG calculation in Dalton

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.
by xiongyan21
04 Mar 2020, 08:12
Forum: Running Dalton
Topic: Which test illustrates SHG calculation in Dalton
Replies: 39
Views: 8273

Re: Which test illustrates SHG calculation in Dalton

Using coupled cluster method and 6-31G with Dalton2016.2, the following could be obtained .... +---------------------------------------------------------------------------------------+ ! FINAL CCSD RESULTS FOR THE FIRST HYPERPOLARIZABILITIES ! +-------------------------------------------------------...
by xiongyan21
03 Mar 2020, 08:00
Forum: Running Dalton
Topic: Which test illustrates SHG calculation in Dalton
Replies: 39
Views: 8273

Re: Which test illustrates SHG calculation in Dalton

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...
by xiongyan21
03 Mar 2020, 06:06
Forum: Running Dalton
Topic: Which test illustrates SHG calculation in Dalton
Replies: 39
Views: 8273

Re: Which test illustrates SHG calculation in Dalton

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...