Search found 166 matches

by xiongyan21
07 Sep 2019, 16:42
Forum: Running Dalton
Topic: Characterising Excited states in TDDFT Calculation
Replies: 3
Views: 89

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: 89

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: 10219

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: 2155

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: 3089

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: 3089

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: 3089

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: 3089

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: 3089

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: 3089

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: 2749

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: 2131

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!
by xiongyan21
13 Feb 2019, 05:12
Forum: Installing Dalton
Topic: Although Dalton2018.1 has been successfully build by “setup --mpi", all the tests failed
Replies: 1
Views: 687

Although Dalton2018.1 has been successfully build by “setup --mpi", all the tests failed

Dear All Although DALton2018.1 has been successfully build by "setup --mpi", all the tests failed and a independently running of test of cc2dc_energy gave the following error ... Open MPI tried to fork a new process via the "execve" system call but failed. Open MPI checks many things before attempti...
by xiongyan21
12 Feb 2019, 13:32
Forum: Installing Dalton
Topic: Build subdirectory cannot be created on Ubuntu18.04
Replies: 12
Views: 2155

Re: Build subdirectory cannot be created on Ubuntu18.04

Dear Prof. Olsen
The other two actually have been successful altough they were labelled failed during ctest -j4.
by xiongyan21
12 Feb 2019, 11:55
Forum: Installing Dalton
Topic: Build subdirectory cannot be created on Ubuntu18.04
Replies: 12
Views: 2155

Re: Build subdirectory cannot be created on Ubuntu18.04

Dear Prof. Olsen I followed you to reclone and build Dalton2018,1, issued in 2019, and found the following using ctest -j4 ... The following tests FAILED: 2 - dft_b3lyp_cart (Failed) 79 - geoopt_prop3_ex (Failed) 487 - benchmark_eri_adz (Timeout) 488 - benchmark_eri_adzs (Timeout) 489 - benchmark_er...
by xiongyan21
12 Feb 2019, 08:38
Forum: Installing Dalton
Topic: Build subdirectory cannot be created on Ubuntu18.04
Replies: 12
Views: 2155

Re: Build subdirectory cannot be created on Ubuntu18.04

I haved used three commands you suggested, but still got ... 2 - dft_ac_multpole (Failed) 3 - dft_b3lyp_cart (Failed) 80 - geoopt_prop3_ex (Failed) 488 - benchmark_eri_adz (Timeout) 489 - benchmark_eri_adzs (Timeout) 490 - benchmark_eri_atzs (Timeout) 492 - benchmark_eri_r12xl (Timeout) 493 - benchm...
by xiongyan21
11 Feb 2019, 15:20
Forum: Installing Dalton
Topic: Build subdirectory cannot be created on Ubuntu18.04
Replies: 12
Views: 2155

Re: Build subdirectory cannot be created on Ubuntu18.04

Dear Prof. Olsen The previously compiled Dalton using ctest -j4 made all the other tests pass except the following 2 - dft_ac_multpole (Failed) 3 - dft_b3lyp_cart (Failed) 80 - geoopt_prop3_ex (Failed) 488 - benchmark_eri_adz (Timeout) 490 - benchmark_eri_atzs (Timeout) 492 - benchmark_eri_r12xl (Ti...
by xiongyan21
11 Feb 2019, 14:04
Forum: Installing Dalton
Topic: Build subdirectory cannot be created on Ubuntu18.04
Replies: 12
Views: 2155

Re: Build subdirectory cannot be created on Ubuntu18.04

Dear Prof. Olsen Actually, the error was caused by the missing of cmake, after it had been installed, Dalton is successfully built. The command git checkout DAlton2018.0 showed error: 您对下列文件的本地修改将被检出操作覆盖: .codecov.yml .gitlab-ci.yml CHANGELOG.md DALTON/Doc/Master.tex DALTON/Doc/Sirius.tex DALTON/Doc...
by xiongyan21
11 Feb 2019, 05:17
Forum: Installing Dalton
Topic: Build subdirectory cannot be created on Ubuntu18.04
Replies: 12
Views: 2155

Build subdirectory cannot be created on Ubuntu18.04

I followed the direaction on the forum to git clone DALTON, but when I ran "cd build" after "setup --help", build directory had not been created. The default git clone version is 2019 alpha. What is the problem here and how can I get 2018 version? Which should I choose after "git checkout 2018.0"? T...
by xiongyan21
30 Dec 2018, 13:57
Forum: Running Dalton
Topic: Phosphorescence calculation: symmetry problems for C1 molecule
Replies: 8
Views: 1972

Re: Phosphorescence calculation: symmetry problems for C1 molecule

Dear Prof. Ruud Thanks a lot again for your advice. I have not downloaded Dalton2018,yet, but I will do it according to your previous introduction . Now the NoSymmetry ethene can gave the following ... Phosphorescence electric dipole transition rates ... Phosphorescence transition rate from excited ...
by xiongyan21
30 Dec 2018, 13:22
Forum: Running Dalton
Topic: Phosphorescence calculation: symmetry problems for C1 molecule
Replies: 8
Views: 1972

Re: Phosphorescence calculation: symmetry problems for C1 molecule

Dear Prof. Ruud Thanks a lot for your advice. Actually I used Avogadro to draw ethene, then roughly optimized it only with the built-in molecular force field for this test , which is automatically recognized as C2v symmetry. Now it works! ... | End of Dynamic Property Section (RESPONS) | `----------...
by xiongyan21
30 Dec 2018, 12:01
Forum: Running Dalton
Topic: Phosphorescence calculation: symmetry problems for C1 molecule
Replies: 8
Views: 1972

Re: Phosphorescence calculation: symmetry problems for C1 molecule

Dear Prof. Ruud
The .mol input provided here is not easy to try, thus I have tried C2v symmetric ethene with and without .SPIN-O, and got the same error
...

Very Best Regards!
by xiongyan21
08 Dec 2018, 14:12
Forum: Installing Dalton
Topic: When Will New Versions of DALTON and LSDALTON Be Released?
Replies: 5
Views: 3838

Re: When Will New Versions of DALTON and LSDALTON Be Released?

Dear Prof. Olsen
When I want to download DALTON2018 and LSDALTON2018 today, there prompts "503 We are migrating our database!" for both links.
What is the problem?
Very Best regards!
by xiongyan21
08 Dec 2018, 12:46
Forum: Running Dalton
Topic: Problem Running Two photon absorption in a duplet molecule
Replies: 2
Views: 881

Re: Problem Running Two photon absorption in a duplet molecule

Perhaps the initial geometry is not so suitable that the energy still fluctuates after 12 step iteration, and it is very slow although I have not delete .PARALLEL so that I will not wait for the error to appear ...*********************************************** ***** DIIS acceleration of SCF iterati...
by xiongyan21
13 Nov 2018, 15:11
Forum: Installing Dalton
Topic: When Will New Versions of DALTON and LSDALTON Be Released?
Replies: 5
Views: 3838

Re: When Will New Versions of DALTON and LSDALTON Be Released?

Have the new versions of powerful DALTON and LSDALTON been officially released?