Search found 174 matches

by xiongyan21
10 Jan 2020, 01:24
Forum: Running Dalton
Topic: RSPCTL WARNING-MAXIMUM NUMBER OF MICROITERATIONS
Replies: 11
Views: 205

Re: RSPCTL WARNING-MAXIMUM NUMBER OF MICROITERATIONS

Dear Dr. Ruud Sorry for my wrong reading of TDA, and actually I copied the the original input for the first run, then just removed .TDA for the second. According to my previous experience of the calculations of the vertical excited energies with TDDFT using GAMESS, for some functionals, runs cannot ...
by xiongyan21
09 Jan 2020, 15:37
Forum: Running Dalton
Topic: RSPCTL WARNING-MAXIMUM NUMBER OF MICROITERATIONS
Replies: 11
Views: 205

Re: RSPCTL WARNING-MAXIMUM NUMBER OF MICROITERATIONS

Post deleted due to irrelevant content
by xiongyan21
09 Jan 2020, 14:51
Forum: Running Dalton
Topic: RSPCTL WARNING-MAXIMUM NUMBER OF MICROITERATIONS
Replies: 11
Views: 205

Re: RSPCTL WARNING-MAXIMUM NUMBER OF MICROITERATIONS

I know NWCHEM cannot do TPA, but GAMESS can, by which I am not sure whether the combination can work. Since Ubuntu is updated and DALTON2018 should be recompiled, I used Ddalton2016.2 on MAC doing it. When TPA is removed, it gets stuck ... ------------------------------------------------------------...
by xiongyan21
09 Jan 2020, 14:14
Forum: Running Dalton
Topic: RSPCTL WARNING-MAXIMUM NUMBER OF MICROITERATIONS
Replies: 11
Views: 205

Re: RSPCTL WARNING-MAXIMUM NUMBER OF MICROITERATIONS

Dear Dr. Olsen It is difficult to converge although your suggestion is adopted ... *** INFO, negative eigenvalues in reduced matrix. Symmetry 1, triplet T Dimension of reduced matrix = 210 GP * SOLUTION vector at frequency -0.01499 a.u. after 105 linear transformations is 5.98994093D-06 INERTIA (POS...
by xiongyan21
09 Jan 2020, 08:40
Forum: Running Dalton
Topic: RSPCTL WARNING-MAXIMUM NUMBER OF MICROITERATIONS
Replies: 11
Views: 205

Re: RSPCTL WARNING-MAXIMUM NUMBER OF MICROITERATIONS

Dear Dr. Hu
I think I cannot do better than you with DALTON。
Very Best Regards!
by xiongyan21
08 Jan 2020, 09:43
Forum: Running Dalton
Topic: RSPCTL WARNING-MAXIMUM NUMBER OF MICROITERATIONS
Replies: 11
Views: 205

Re: RSPCTL WARNING-MAXIMUM NUMBER OF MICROITERATIONS

Prof. Jessen previously answered the same question for the same topic in this section of the forum "By the way, your ".MAX IT" keyword has no effect because the ".MAX IT" in that place specify the max. number of geometry iterations in a geometry optimization. But it does not help to increase the cor...
by xiongyan21
10 Nov 2019, 06:22
Forum: Running Dalton
Topic: Should 4-amino-tempo has an imaginary frequency?
Replies: 0
Views: 816

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
01 Oct 2019, 05:32
Forum: Running Dalton
Topic: Calculation of spin orbit coupling constant
Replies: 12
Views: 2011

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: 2011

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: 2011

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
23 Jul 2019, 04:44
Forum: Installing Dalton
Topic: Compiling LSDalton with PCM Solver
Replies: 60
Views: 15318

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: 3186

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: 4552

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: 4552

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: 4552

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: 4552

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: 4552

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

Dear Prof. Olsen
Can we use the new 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: 4552

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: 3332

Re: Error when run TPA calculation

I wish to know what cause the first several exciting states. Perhaps the calculation for this system is not suitable.
by xiongyan21
14 Feb 2019, 13:24
Forum: Installing Dalton
Topic: Dalton2016.2 can run on macOS Mojave 10.14.3
Replies: 0
Views: 3651

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: 1040

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: 3186

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: 3186

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: 3186

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: 3186

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...