Dalton forum

Can LSDALTON calculate nonlinear optical properties?

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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.

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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...

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 ...

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

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


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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 ****************************************...

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...

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

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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)...

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...

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

Very Bet Regards!

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...

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...

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...

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...

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...

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 ...

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 ...

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...

I forgot to give shielding constants previously got by NWCHEM7.0.0 of Si(CH3)4 in CCl4 using B3lyp and 6-311G e.g., Atom: 15 H Diamagnetic ... Paramagnetic ... Total Shielding Tensor ... isotropic = 33.0510 ... Today, NWCHEM7.0.0 B3lyp and 6-311+G(d,p) gives that of isotropic = 32.1737 Those of all ...

Dear Prof. Jessen Thanks a lot for your elaboration, which makes me know one triplet structure obtained from one operator may not be stable when using others. For the first excited state of thiabendazole searched in water, both Hessian analysis methods exhibit no imaginary frequency. As for pyrazine...

All the Dalton2018 calculations on Ubuntu 18.04 may need to be carefully examined, because although they are finished and the results can be compared with experimental data, it may contain serious errors.

Very Best Regards!

With GAMESS the UHF optimization of pyrazine in vacuum with the increased convergence tightness, 6-31+G(d,p) and pbe0 gives an imaginary frequency about 172 cm^-1, and when the basis set is changed into 6-311++G(2d,2p), that becomes about 260 cm^-1. The adiabatic T1-S0 gap after ZPVE(~0.21 eVs) is w...

The phosphorescence emission calculated with Dalton2018 wit 6-31++G** for pyrazine in vacuum using geometry found by spin-flip TDDFT with GAMESS is within 0.1 eVs deviating from the experimental value and the phosphorescence liftime less than 0.06-0.08 seconds. Neverthless, in the terminal, there is...