Search found 179 matches

by xiongyan21
10 Nov 2019, 10:15
Forum: Running Dalton
Topic: RSPCTL WARNING-MAXIMUM NUMBER OF MICROITERATIONS
Replies: 12
Views: 1625

Re: RSPCTL WARNING-MAXIMUM NUMBER OF MICROITERATIONS

A functional with 6-31G+(d,p) SF-TDDFT using 6-31G preoptimized geometry can give the difference beween the calculated thiabendazole triplet to singlet emission energy and the experimental enhanced data in Determination of thiabendazole in foods and waters by solid-phase transmitted room-temperature...
by xiongyan21
10 Nov 2019, 06:22
Forum: Running Dalton
Topic: Should 4-amino-tempo has an imaginary frequency?
Replies: 0
Views: 15

Should 4-amino-tempo has an imaginary frequency?

When 4-aminotempo has been optimized using ROHF DFTB3, the subsequent vibrational analysis with 6-31G+(d,p) has a small imaginary frequency around 96 cm^-1. Is this structure suitable, although the reorganzation energy, outer and total, obtained in the existence of a self-assembled monolayer is quit...
by xiongyan21
08 Nov 2019, 03:53
Forum: Running Dalton
Topic: RSPCTL WARNING-MAXIMUM NUMBER OF MICROITERATIONS
Replies: 12
Views: 1625

Re: RSPCTL WARNING-MAXIMUM NUMBER OF MICROITERATIONS

Although the test, i.e., UHF SF-TDDFT geometry search of the triplet state of H2CO, has been successful with the two latest GAMESS binaries 2019.R1.P1 for Windows and 2018.R3 for Mac, in the recently released, including 2019.R2 , source code test example, it is noted this example not converged for G...
by xiongyan21
08 Nov 2019, 02:29
Forum: Running Dalton
Topic: RSPCTL WARNING-MAXIMUM NUMBER OF MICROITERATIONS
Replies: 12
Views: 1625

Re: RSPCTL WARNING-MAXIMUM NUMBER OF MICROITERATIONS

Can the experimental phosphorescence data be found in literature, so the calculated one can be compared with that?
I can find reference of other molecules, e.g., Porphyrin free base phosphorescence.
by xiongyan21
05 Nov 2019, 03:34
Forum: Running Dalton
Topic: RSPCTL WARNING-MAXIMUM NUMBER OF MICROITERATIONS
Replies: 12
Views: 1625

Re: RSPCTL WARNING-MAXIMUM NUMBER OF MICROITERATIONS

Dear Dr. Jensen Yes, you are right. I understand it from the article of Prof. Anna Krylov, a very famous theoretist on open-shell and electronically excited species in University of Southern California, the traditional single reference method for excited states will fail when the subspaces of the oc...
by xiongyan21
05 Nov 2019, 01:06
Forum: Running Dalton
Topic: RSPCTL WARNING-MAXIMUM NUMBER OF MICROITERATIONS
Replies: 12
Views: 1625

Re: RSPCTL WARNING-MAXIMUM NUMBER OF MICROITERATIONS

It seems this demonstrates what Dr. Schmidt from Ames Lab told me before that HOMO an LUMO are vague concepts, and indeed he is an exert on vitual and occupied orbitals.
by xiongyan21
04 Nov 2019, 07:52
Forum: Running Dalton
Topic: RSPCTL WARNING-MAXIMUM NUMBER OF MICROITERATIONS
Replies: 12
Views: 1625

Re: RSPCTL WARNING-MAXIMUM NUMBER OF MICROITERATIONS

I have done the virbational analysis of the triplet state using GAMESS and found there is no imaginary frequence, but it has a warning meaning the Hessian is not very rigorious. Perhaps like the gound state geometry search, a larger basis set can eliminate when a better structure is found. Perhaps w...
by xiongyan21
04 Nov 2019, 02:50
Forum: Running Dalton
Topic: RSPCTL WARNING-MAXIMUM NUMBER OF MICROITERATIONS
Replies: 12
Views: 1625

Re: RSPCTL WARNING-MAXIMUM NUMBER OF MICROITERATIONS

After changing a functional and using C1 symmetry from the very beginning, the successful uhf spin-flip TDDFT search of the triplet state of thiabendazole with PCM using GAMESS gives the beta spin HOMO and LUMO energy -0.273 and -0.135, respectively, and alpha spin HOMO and LUMO energy -0.150 and 0....
by xiongyan21
02 Nov 2019, 10:55
Forum: Running Dalton
Topic: RSPCTL WARNING-MAXIMUM NUMBER OF MICROITERATIONS
Replies: 12
Views: 1625

Re: RSPCTL WARNING-MAXIMUM NUMBER OF MICROITERATIONS

Dear Prof. Jensen Could you please give me an rough idea of how large the energy gap between LUMO and HOMO of the triplet state of a molecule would be, because in the uhf spin-flip TDDFT geometry search of that of beta spin orbitals of thiabendazole with PCM, from positive(very small) to negative, a...
by xiongyan21
10 Oct 2019, 23:21
Forum: Running Dalton
Topic: Problems with vibrational analysis with DFT and PCM
Replies: 8
Views: 689

Re: Problems with vibrational analysis with DFT and PCM

GAMESS can easily incorporate PCM into DFT and TDDFT calculations, and I just have successfully tried a UHF spin-flip TDDFT geometry optimization of a pesticide molecule for its triplet state in water, obtaining 5 states preset. I will look into the s-squared. Perhaps I also can use the geometry obt...
by xiongyan21
01 Oct 2019, 05:32
Forum: Running Dalton
Topic: Calculation of spin orbit coupling constant
Replies: 12
Views: 961

Re: Calculation of spin orbit coupling constant

Dear Dr. Olsen I think you are correct, because I do not know whether the original input can produce the correct result, and the input should be prepared by a Dalton professional when he absolutely know the aims of the calculation. I am not interested in this calculation, discarded the log file, and...
by xiongyan21
28 Sep 2019, 06:06
Forum: Running Dalton
Topic: Calculation of spin orbit coupling constant
Replies: 12
Views: 961

Re: Calculation of spin orbit coupling constant

I should recompile Dalton2018.2 when I am free, because I have upgraded Ubuntu.

Using Dalton2016.2, it seems the calculation can move on, but I am not sure wether it can finish.
by xiongyan21
28 Sep 2019, 04:56
Forum: Running Dalton
Topic: Calculation of spin orbit coupling constant
Replies: 12
Views: 961

Re: Calculation of spin orbit coupling constant

I have tried it using Dalton2016.2, and found the output is slightly different ... The following one-electron property integrals are calculated as requested: - overlap integrals - spatial spin-orbit integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.001198145780 Operator center (bohr):...
by xiongyan21
07 Sep 2019, 16:42
Forum: Running Dalton
Topic: Characterising Excited states in TDDFT Calculation
Replies: 3
Views: 446

Re: Characterising Excited states in TDDFT Calculation

GAMESS can distinguish Rydberg from charge transfer/ valence, where the criterion is based on an published article.
by xiongyan21
06 Sep 2019, 23:18
Forum: Running Dalton
Topic: Characterising Excited states in TDDFT Calculation
Replies: 3
Views: 446

Re: Characterising Excited states in TDDFT Calculation

GAMESS can do this, where the criterion is based on an published article.
by xiongyan21
23 Jul 2019, 04:44
Forum: Installing Dalton
Topic: Compiling LSDalton with PCM Solver
Replies: 60
Views: 12956

Re: Compiling LSDalton with PCM Solver

It seems DIRAC17 has the similar problem: Scanning dependencies of target pcmsolver [ 0%] Creating directories for 'pcmsolver' [ 0%] Performing download step (git clone) for 'pcmsolver' CMake Error at pcmsolver-stamp/pcmsolver-download-release.cmake:16 (message): Command failed: 1 ... make[2]: *** [...
by xiongyan21
31 May 2019, 05:24
Forum: Installing Dalton
Topic: Build subdirectory cannot be created on Ubuntu18.04
Replies: 12
Views: 2723

Re: Build subdirectory cannot be created on Ubuntu18.04

There is something strange. Several days after the compilation Dalton2018.1 on Ubuntu18.04, the running of the tests, and the calculations of practical problems, the access of the scratch of Dalton was denied, thus the re-compilation is required. This happens two times. What is the problem here? Can...
by xiongyan21
08 Apr 2019, 12:57
Forum: Running Dalton
Topic: CC3/aug-cc-pVTZ linear response segfaults
Replies: 18
Views: 3810

Re: CC3/aug-cc-pVTZ linear response segfaults

Dear Prof. Jensen
It seems there is no stderr in the log file.
I think the error is caused by the fact that no such operators match CCSD(T).
Very Best Regards!
by xiongyan21
08 Apr 2019, 01:51
Forum: Running Dalton
Topic: CC3/aug-cc-pVTZ linear response segfaults
Replies: 18
Views: 3810

Re: CC3/aug-cc-pVTZ linear response segfaults

Dear Prof. Jensen
There is no file called that in the related tar.gz file.
Very Best Regards!
by xiongyan21
07 Apr 2019, 02:58
Forum: Running Dalton
Topic: CC3/aug-cc-pVTZ linear response segfaults
Replies: 18
Views: 3810

Re: CC3/aug-cc-pVTZ linear response segfaults

I mean I wish to use CCSD(T) to calculate the same properties. The input is **DALTON INPUT .RUN WAVE FUNCTIONS .DIRECT **INTEGRALS .CARMOM 3 **WAVE FUNCTIONS .CC *CC INPUT .CC(T) ! *CCLR .OPERAT CM010000CM010000 CM000100CM000100 CM000001CM000001 CM020000CM020000 CM010100CM010100 CM010001CM010001 CM0...
by xiongyan21
03 Apr 2019, 13:11
Forum: Running Dalton
Topic: CC3/aug-cc-pVTZ linear response segfaults
Replies: 18
Views: 3810

Re: CC3/aug-cc-pVTZ linear response segfaults

Dear Dr. Olsen
I mean the new methods in Dalton2018.1, e.g.,
488 - benchmark_eri_adz
490 - benchmark_eri_atzs
492 - benchmark_eri_r12xl
493 - benchmark_her_adz
495 - benchmark_her_atzs

Very Best Regards!
Thanks a lot!
by xiongyan21
03 Apr 2019, 02:23
Forum: Running Dalton
Topic: CC3/aug-cc-pVTZ linear response segfaults
Replies: 18
Views: 3810

Re: CC3/aug-cc-pVTZ linear response segfaults

Dear Prof. Olsen
Can we use the new benchamark CC methods to run this example, and what are the corresponding operators?
I cannot find the manual of Dalton2018.1.

Very Best Regards!
Thanks a lot.
by xiongyan21
02 Apr 2019, 12:24
Forum: Running Dalton
Topic: CC3/aug-cc-pVTZ linear response segfaults
Replies: 18
Views: 3810

Re: CC3/aug-cc-pVTZ linear response segfaults

I use sequencially compiled Dalton 2018.1 on Ubuntu18.04 with a smaller memery(12GB) than that used by Prof. Olsen and find the calculation, i.e., CC3/aug-cc-pVTZ, surely can be successful. The log file is attached,
by xiongyan21
10 Mar 2019, 23:36
Forum: Running Dalton
Topic: Error when run TPA calculation
Replies: 5
Views: 3037

Re: Error when run TPA calculation

I wish to know what cause the first several exciting states.
by xiongyan21
14 Feb 2019, 13:24
Forum: Installing Dalton
Topic: Dalton2016.2 can run on macOS Mojave 10.14.3
Replies: 0
Views: 2926

Dalton2016.2 can run on macOS Mojave 10.14.3

I upgraded the operating system to macOS Mojave 10.14.3 with the other, e.g., Xcode, Mpich, Gfortran, etc. no changing, and found Dalton2016.2 could ran successfully without recompilation.
This is marvelous!