Search found 298 matches

by xiongyan21
23 Nov 2020, 12:04
Forum: Running Dalton
Topic: Which test illustrates SHG calculation in Dalton
Replies: 46
Views: 20255

Re: Which test illustrates SHG calculation in Dalton

Can LSDALTON calculate nonlinear optical properties?

Very Best Regards!
by xiongyan21
23 Nov 2020, 10:39
Forum: Running Dalton
Topic: What causes the warnings in one kind of ECD calculation but not in another
Replies: 6
Views: 638

Re: What causes the warnings in one kind of ECD calculation but not in another

Dear Prof. Jensen
Thanks a lot.
It works for the above molecule. I will recalculate this by the change of frequencies suitable for this molecule and compare the Dalton results with the published theoretical and experimental ones, so that I can calculate that for a pesticide.

Very Best Regards!
by xiongyan21
21 Nov 2020, 06:31
Forum: Running Dalton
Topic: Which test illustrates SHG calculation in Dalton
Replies: 46
Views: 20255

Re: Which test illustrates SHG calculation in Dalton

Before, Dr. Gu in Hiroshima University, and Prof. Aoiki in Department of Mathematics, Hiroshima Kokusai Gakuin University, Prof. IMAMURA in University of Ottawa, Prof. KIRTMAN in Department of Chemistry and Biochemistry , University of California , Santa Barbara, et al, using the elongation method o...
by xiongyan21
19 Nov 2020, 04:30
Forum: Running Dalton
Topic: What causes the warnings in one kind of ECD calculation but not in another
Replies: 6
Views: 638

Re: What causes the warnings in one kind of ECD calculation but not in another

I used the following input to calculate ECD of the above molecule **DALTON INPUT .RUN RESPONSE **INTEGRALS .DIPLEN **WAVE FUNCTION INPUT .DFT B3LYP *SCF INPUT .MAX DIIS 100 **PROPERTIES .OPTROT *ABALNR .DAMPING 0.0045566 .FREQUENCIES 5 0.050000 0.0525 0.055 0.0575 0.06 **END OF DALTON INPUT but the ...
by xiongyan21
18 Nov 2020, 10:02
Forum: Running Dalton
Topic: What causes the warnings in one kind of ECD calculation but not in another
Replies: 6
Views: 638

Re: What causes the warnings in one kind of ECD calculation but not in another

Dear Prof. Jensen
I have only found the DFT example but not the MCSCF input in the test.
Where can I find it?

Very Best Regards!
by xiongyan21
13 Nov 2020, 05:38
Forum: Running Dalton
Topic: Can DALTON easily optimize geometries of an organometallic compound?
Replies: 1
Views: 100

Re: Can DALTON easily optimize geometries of an organometallic compound?

Actually, I will not calculate it, because this is irrelavent to our theoretical research of pesticides.

Very Best regards!
by xiongyan21
13 Nov 2020, 04:39
Forum: Running Dalton
Topic: Which test illustrates SHG calculation in Dalton
Replies: 46
Views: 20255

Re: Which test illustrates SHG calculation in Dalton

Actually, it seems the calculation of polarizabilities and hyperpolarizabilities is a challenge for computational chemistry.


Very Best Regards!
by xiongyan21
11 Nov 2020, 09:26
Forum: Running Dalton
Topic: Which test illustrates SHG calculation in Dalton
Replies: 46
Views: 20255

Re: Which test illustrates SHG calculation in Dalton

I am using the following input to calculate static beta and gamma of water **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRAL .DIPLEN **WAVE FUNCTIONS .CC *CC INPUT .CCS .CC2 .CCSD **RESPONSE *CUBIC .DIPLEN **END OF DALTON INPUT but at the end, the program stop at ****************************************...
by xiongyan21
10 Nov 2020, 03:10
Forum: Running Dalton
Topic: Which test illustrates SHG calculation in Dalton
Replies: 46
Views: 20255

Re: Which test illustrates SHG calculation in Dalton

I am now trying to repeat the gammar of PQM, a singlet diradical system, published in J. Phy. Chem.A. In this regard, perhaps DALTON is particularly useful. in Science, an article discussing the first hyperpolarizabilities of some conjugated organic molecules, whose authors are from California Insti...
by xiongyan21
06 Nov 2020, 13:20
Forum: Running Dalton
Topic: NMR calculation of Si(CH3)4 not converged
Replies: 41
Views: 8436

Re: NMR calculation of Si(CH3)4 not converged

The NMR shielding tensor has been calculated in DMSO, because I haven't found the dielectric constants of DMSO-D6. The samllest one is not obviously different from that in water, but the others are. NWCHEM 7.0.0 with ZORA(cutoff 1d-30) in DMSO (dielectric constant=47.24) (6-311+G(d,p) and B3LYP), ge...
by xiongyan21
04 Nov 2020, 12:28
Forum: Running Dalton
Topic: NMR calculation of Si(CH3)4 not converged
Replies: 41
Views: 8436

Re: NMR calculation of Si(CH3)4 not converged

I am now using ZORA to calculate it with NWCHEM7.0.0. Can Dalton2018 and DIRAC do it? The chemical shifts of the enol form calculated using the same functional and basis set with ZORA in vacuum and in water have a very small difference, but the deviances of H of OH are close to 5 ppms compared with ...
by xiongyan21
01 Nov 2020, 13:20
Forum: Running Dalton
Topic: Can DALTON easily optimize geometries of an organometallic compound?
Replies: 1
Views: 100

Can DALTON easily optimize geometries of an organometallic compound?

Although I haven't tried, perhaps the geometry of an organometallic compound is difficult to be optimized.

I think some compounds like this is useful for the syntheses of pesticides.

Any suggestions or tips?

Very Best Regards!
by xiongyan21
01 Nov 2020, 10:20
Forum: Running Dalton
Topic: NMR calculation of Si(CH3)4 not converged
Replies: 41
Views: 8436

Re: NMR calculation of Si(CH3)4 not converged

There is something unusual. When I use the geometry optimized by B3LYP and aug-cc-pvdz with DALTON2018 to calculate the chemical shifts of gaseous hymexazole of DFT and 6-311G. Hessians will be calculated to verify whether they are stationary points. The inputs are **DALTON INPUT .OPTIMIZE **WAVE FU...
by xiongyan21
10 Oct 2020, 06:09
Forum: Running Dalton
Topic: What causes the warnings in one kind of ECD calculation but not in another
Replies: 6
Views: 638

Re: What causes the warnings in one kind of ECD calculation but not in another

I have used mp2 natural orbitals for this. Does it exacerbate the situation?

Very Best regards!
by xiongyan21
06 Oct 2020, 11:38
Forum: Running Dalton
Topic: Can Dalton calculate oscillator strength
Replies: 55
Views: 12034

Re: Can Dalton calculate oscillator strength

For a patented pesticide (CAS:1070975-53-9), a 48 atom molecule developed by a group led by Prof. Guangfu Yang in our university, a famous professor. The optimization, a little challenging, first uses Monte Carlo minimum search and then applies B3lyp and 6-31+G(d). The TD-CIS one employs 6-31+G(d,p)...
by xiongyan21
01 Oct 2020, 23:12
Forum: Running Dalton
Topic: Can Dalton calculate oscillator strength
Replies: 55
Views: 12034

Re: Can Dalton calculate oscillator strength

Dear Prof. Jensen Pair-density functional theory can be dated back earlier, e.g., in 1990s in journals of physics. Multifunctional pair-density functional theory in GAMESS is based on the recent papers coauthored by the two distinguished professors and their students, all in the same university in U...
by xiongyan21
24 Sep 2020, 12:09
Forum: Running Dalton
Topic: Can Dalton calculate oscillator strength
Replies: 55
Views: 12034

Re: Can Dalton calculate oscillator strength

I have found the metric in Journal of Chemical Theory and Computation.

Very Bet Regards!
by xiongyan21
23 Sep 2020, 10:30
Forum: Running Dalton
Topic: Can Dalton calculate oscillator strength
Replies: 55
Views: 12034

Re: Can Dalton calculate oscillator strength

For the first excite state energy of furan, TDDFT b3lyp fails, but EOMCCSD, TDDFT TD-CIS, TDDFT CMQTP01 can describe it well. Surprisingly enough, cr-eomccsd(t) almost fail. Multiconfiguration Pair-Density functional Theory, free of delocalization error, developed by Prof. D. G. Tuhlar, a PhD gradua...
by xiongyan21
21 Sep 2020, 09:10
Forum: Running Dalton
Topic: Can Dalton calculate oscillator strength
Replies: 55
Views: 12034

Re: Can Dalton calculate oscillator strength

Using the geometry found by spin-flip ORMAS, the vertical T1(MRPT2)- S0(MCQDPT, by spin-flip MRMP2) can be 0.09 eV deviating from 3.99 eV, so is the gap of T1(MCQDPT)- S0(MCQDPT, by spin-flip MRMP2) when the active orbitals and active electrons are all two. The triplet state energy calculation inclu...
by xiongyan21
19 Sep 2020, 11:24
Forum: Running Dalton
Topic: Can Dalton calculate oscillator strength
Replies: 55
Views: 12034

Re: Can Dalton calculate oscillator strength

Spin-flip OMARS geometry search of the triplet structure of furan is OK, where a planar structure is found. The active orbitals are 115 and the active electrons are 36 in 3 partitions with nstate being equal to 3, where the final energy is significant different from the ROHF one. FCI should be appli...
by xiongyan21
18 Sep 2020, 10:03
Forum: Running Dalton
Topic: Potential energy curve of O2
Replies: 5
Views: 5382

Re: Potential energy curve of O2

Prof. Gordon, Prof. Luedenberg, et al. in Ames Lab and US universities have already developed new methods of charaterizing correlation energy, e.g., that of O2 published ten years ago, with sophiscated extrapolation, which increases the FCI archive of GAMESS, but a method very difficult for the desi...
by xiongyan21
08 Sep 2020, 09:53
Forum: Running Dalton
Topic: Can Dalton calculate oscillator strength
Replies: 55
Views: 12034

Re: Can Dalton calculate oscillator strength

I am trying Spin-flip ORMAS-CI, and arbitrarily send the first partition of active space 29 electrons, 36 active electrons in total among which there are 19 alpha and 17 beta electrons based on spin-flip TDDFT. One of the original ORMARS programmer is Dr. M. Schmidt in Ames Lab and Prof. Gordon's gr...
by xiongyan21
07 Sep 2020, 03:16
Forum: Running Dalton
Topic: Can Dalton calculate oscillator strength
Replies: 55
Views: 12034

Re: Can Dalton calculate oscillator strength

Dear Prof. Jensen I have understood the article, Influence of triplet instabilities in TDDFT of Prof.Tozer, an RSC metal winner, et al. in Durham University in United Kindom. By the way, Prof. Tozer is one of the authors of the diagnostic of excited states natures. GAMESS UHF or ROHF TDDFT can only ...
by xiongyan21
06 Sep 2020, 03:09
Forum: Running Dalton
Topic: Can Dalton calculate oscillator strength
Replies: 55
Views: 12034

Re: Can Dalton calculate oscillator strength

As for pyridine, spin-flip TDDFT, although using C1 symmetry a plananr geometry is found, gives vertical T1-S0 gap discrepencies of about 0.12, 0.05 and 0.06 eVs using PBE0, B3LYP and B3LYPV1R(matching electron gas formula in some packages), respectively, when compared with the experimental data of ...
by xiongyan21
04 Sep 2020, 12:20
Forum: Running Dalton
Topic: Can Dalton calculate oscillator strength
Replies: 55
Views: 12034

Re: Can Dalton calculate oscillator strength

For the spin-flip found triplet geometry with 6-31+G(d,p) the lengths of NC, CC, CH are 0.056, 0.045, 0.01 Bohrs deviating from the empirically corrected values of 3B3u reported in J. Phys. Chem, and the bond angles are about 2, 1, 1 degrees different, the discrepencies from those of MCSCF STO-3G wi...