Search found 227 matches

by xiongyan21
01 Jul 2020, 11:27
Forum: Running Dalton
Topic: NMR calculation of Si(CH3)4 not converged
Replies: 25
Views: 342

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

Dear Prof. Jensen
I am astonished about the result of the significantly different shielding constants using the input above specifyng 5 without .areat by Dalton2018.
Could you please ask someone to repeat it if it is convenient.

Very Best Regards!
by xiongyan21
01 Jul 2020, 06:56
Forum: Running Dalton
Topic: NMR calculation of Si(CH3)4 not converged
Replies: 25
Views: 342

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

When CCl4 is used as the solvent, Dalton2018 gives the following 1 atom shielding ... @1 ---------------------------------------------------------------------------- @1 Si ... @1 C ... @1 H 33.7920 @1 H 33.7608 @1 H 33.6133 @1 C ... @1 H 29.9833 @1 H 33.4073 @1 H 31.0855 @1 C ... @1 H 31.1293 @1 H 2...
by xiongyan21
30 Jun 2020, 11:58
Forum: Running Dalton
Topic: NMR calculation of Si(CH3)4 not converged
Replies: 25
Views: 342

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

Using CCl4, it can move on ... and find it can move on ... No symmetry -> DSO by numerical integration. Electrons: 50.0001536( 0.000154): DFTDSO time: 4.4 s 2-el. integral transformation level 4: Total CPU and WALL times (sec) 5.784 5.785 Sorting integrals to Dirac format: Total CPU and WALL times (...
by xiongyan21
30 Jun 2020, 11:48
Forum: Running Dalton
Topic: NMR calculation of Si(CH3)4 not converged
Replies: 25
Views: 342

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

I am using CCl4 as the solvent and retry.
Very Best Regards!
by xiongyan21
30 Jun 2020, 11:15
Forum: Running Dalton
Topic: NMR calculation of Si(CH3)4 not converged
Replies: 25
Views: 342

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

Dear Prof.Remigio The information in the shell is ******************************************* **** OUTPUT FROM DALTON SHELL SCRIPT ******************************************* DALTON release Dalton2018.1 (2019) ******************************************* **** OUTPUT FROM DALTON SHELL SCRIPT *********...
by xiongyan21
30 Jun 2020, 00:11
Forum: Running Dalton
Topic: NMR calculation of Si(CH3)4 not converged
Replies: 25
Views: 342

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

Dear Prof. Di Remigio The input specifying 5 from you, which I am just trying, can move on without any warning of the cavities, but it seems it gets stuck at ********* WARNING ORBDIA *********** DIAGONAL ORBITAL HESSIAN HAS 56 NEGATIVE ELEMENTS, and it also gets stuck with different negative element...
by xiongyan21
29 Jun 2020, 05:20
Forum: Running Dalton
Topic: NMR calculation of Si(CH3)4 not converged
Replies: 25
Views: 342

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

Now when the input is **DALTON INPUT .RUN PROPERTIES **DALTON INPUT .RUN PROPERTIES *PCM .SOLVNT H2O .NPCMMT 0 .NESFP 5 .ICESPH 2 *PCMCAV .INA 1 2 3 4 5 .RIN 1.7 1.2 1.2 1.2 1.2 .AREATS 0.8 **WAVE FUNCTIONS .DFT B3LYP **PROPERTIES .SHIELD .SPIN-SPIN **END OF DALTON INPUT The calculation terminates a...
by xiongyan21
29 Jun 2020, 04:38
Forum: Running Dalton
Topic: NMR calculation of Si(CH3)4 not converged
Replies: 25
Views: 342

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

Test tpa_pcm_sym_CH2O_STO-3G can be repeated, but test shield_spin_C2H3LI-STO-3G can also be repeated. The tests repeated by me are attached. Although it is said MPI Off, I use mpirun -np 3 to do, but actually it may use one thread. Perhaps MPI is not exported. Originally , the workstation has been ...
by xiongyan21
28 Jun 2020, 08:16
Forum: Running Dalton
Topic: NMR calculation of Si(CH3)4 not converged
Replies: 25
Views: 342

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

Dear Prof. Jensen I am very sorry for my mistakenly reading several principal components as shielding constants, however your opinion is very helpful in the evaluation of the calculated. Actually, at the DFT level on Ubuntu18.04 using the workstation, all those from Dalton2018 are almost identical w...
by xiongyan21
28 Jun 2020, 06:52
Forum: Running Dalton
Topic: NMR calculation of Si(CH3)4 not converged
Replies: 25
Views: 342

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

It seems although the input includes solvation, the calculation does not move through it. 17 spheres gets the same results as those from 5 and without PCM.

Yesterday, I completely removed the build clips, recompiled Dalton2018, and did the tests again.

Very Best Regards!
by xiongyan21
28 Jun 2020, 04:04
Forum: Running Dalton
Topic: NMR calculation of Si(CH3)4 not converged
Replies: 25
Views: 342

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

Dear Prof. Ruud I have not seen any solvation at all using the following input **DALTON INPUT .RUN PROPERTIES **DALTON INPUT .RUN PROPERTIES *PCM .SOLVNT H2O .NPCMMT 0 .NESFP 5 .ICESPH 2 *PCMCAV .INA 1 2 3 4 5 .RIN 1.7 1.2 1.2 1.2 1.2 .AREATS 0.6 **WAVE FUNCTIONS .DFT B3LYP **PROPERTIES .SHIELD .SPI...
by xiongyan21
28 Jun 2020, 02:30
Forum: Installing Dalton
Topic: Build subdirectory cannot be created on Ubuntu18.04
Replies: 19
Views: 5354

Re: Build subdirectory cannot be created on Ubuntu18.04

There is one thing troubling, i.e., I need to export DALTON_TMPDIR every time after restarting the workstation.

Very Best Regards!
by xiongyan21
27 Jun 2020, 13:22
Forum: Running Dalton
Topic: NMR calculation of Si(CH3)4 not converged
Replies: 25
Views: 342

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

Dear Prof. Jensen Thanks a lot, and I will try to change the input. By the way, I have used GAMESS calculating the first three excited states of the enol form of hemexazole in water with B3lyp , aug-cc-pvdz, and aug-cc-pvtz, and found the first two excitation energies all can agree with the maximum ...
by xiongyan21
27 Jun 2020, 09:26
Forum: Running Dalton
Topic: NMR calculation of Si(CH3)4 not converged
Replies: 25
Views: 342

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

Dear Prof. Ruud Thanks a lot. I will retry. By the way, without PCM, the shielding constants of the enol form of hemexazole calcualated by Dalton 2018 with DFT agree well with those by NWCHEM7.0.0 with DFT and by GAMESS with RHF all using 6-311G, whereas in the case of the keto form, the shielding c...
by xiongyan21
27 Jun 2020, 06:53
Forum: Installing Dalton
Topic: Build subdirectory cannot be created on Ubuntu18.04
Replies: 19
Views: 5354

Re: Build subdirectory cannot be created on Ubuntu18.04

If export DALTON_LAUNCHER="mpirun -np n" is added, all the tests will fail, whereas without it. the tests pass as what is previously reported.

What is the problem here?
by xiongyan21
27 Jun 2020, 06:17
Forum: Running Dalton
Topic: NMR calculation of Si(CH3)4 not converged
Replies: 25
Views: 342

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

Dear Prof. Jensen It works with Dalton2018 for this molecule without PCM, and the shielding constants agree well with those from GAMESS RHF and NWCHEM DFT results. The input is **DALTON INPUT .RUN PROPERTIES **WAVE FUNCTIONS .DFT B3LYP **PROPERTIES .SHIELD .SPIN-SPIN **END OF DALTON INPUT Very Best ...
by xiongyan21
26 Jun 2020, 15:15
Forum: Running Dalton
Topic: NMR calculation of Si(CH3)4 not converged
Replies: 25
Views: 342

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

Dear Prof. Jensen

I misunderstood your saying, and I will try it without PCM with Dalton2018.

Very Best Regards!
by xiongyan21
26 Jun 2020, 15:09
Forum: Running Dalton
Topic: NMR calculation of Si(CH3)4 not converged
Replies: 25
Views: 342

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

Sure, also in water by NWCHEM7.0.0 with DFT and 6-311G(d,p).

Very Best Regards!
by xiongyan21
26 Jun 2020, 15:01
Forum: Running Dalton
Topic: NMR calculation of Si(CH3)4 not converged
Replies: 25
Views: 342

NMR calculation of Si(CH3)4 not converged

I am going to calculate the solvation chemical shiffs of pesticide hemexazole, thus I first calculate the shelding tensor of Si(CH3)4, which is optimized with mp2 and 6-311G++(2d,2p), and the Dalton input is **DALTON INPUT .RUN PROPERTIES *PCM .SOLVNT H2O .NPCMMT 0 .NESFP 6 .ICESPH 2 *PCMCAV .INA 1 ...
by xiongyan21
26 Jun 2020, 12:18
Forum: Installing Dalton
Topic: Build subdirectory cannot be created on Ubuntu18.04
Replies: 19
Views: 5354

Re: Build subdirectory cannot be created on Ubuntu18.04

I have redownloaded Dalton2018 by the changing of the downloading time, and found the compilation is successful on Ubuntu18.04 [ 99%] Building Fortran object CMakeFiles/dalton.x.dir/DALTON/main/dalton.F.o [100%] Linking Fortran executable dalton.x [100%] Built target dalton.x All the tests are passe...
by xiongyan21
21 Jun 2020, 09:33
Forum: Installing Dalton
Topic: Build subdirectory cannot be created on Ubuntu18.04
Replies: 19
Views: 5354

Re: Build subdirectory cannot be created on Ubuntu18.04

The Cmake error, not a one produced by Dalton, has been eliminated, now the compilation error which is related to Dalton becomes ... [ 10%] Building Fortran object gen1int/CMakeFiles/gen1int.dir/src/value/contr_sgto_value.F90.o [ 10%] Linking Fortran static library ../lib/libgen1int.a [ 10%] Built t...
by xiongyan21
25 May 2020, 07:05
Forum: Installing Dalton
Topic: Build subdirectory cannot be created on Ubuntu18.04
Replies: 19
Views: 5354

Re: Build subdirectory cannot be created on Ubuntu18.04

Now the dowloading is successful, but the compilation encounters error after ./setup is typed ... CMake Error at /usr/share/cmake-3.10/Modules/CMakeDetermineCXXCompiler.cmake:47 (message): Could not find compiler set in environment variable CXX: g++. Call Stack (most recent call first): CMakeLists.t...
by xiongyan21
25 May 2020, 05:58
Forum: Installing Dalton
Topic: Build subdirectory cannot be created on Ubuntu18.04
Replies: 19
Views: 5354

Re: Build subdirectory cannot be created on Ubuntu18.04

Now all the other downloadings are successful except gitting clone https://gitlab.com/bingao/gen1int.git, which is being retried.

Can the compilation be carried out without this one, which will not affect the functions?

Very Best Regards!
by xiongyan21
23 May 2020, 12:26
Forum: Running Dalton
Topic: Which test illustrates SHG calculation in Dalton
Replies: 40
Views: 13243

Re: Which test illustrates SHG calculation in Dalton

I think we should be very careful when using the calculated BETA quantum chemically.

Very Best Regards!
by xiongyan21
22 May 2020, 02:22
Forum: Installing Dalton
Topic: Build subdirectory cannot be created on Ubuntu18.04
Replies: 19
Views: 5354

Re: Build subdirectory cannot be created on Ubuntu18.04

I have not preserved DAlton2018, thus used the following to dowaload, but it has failed for serveral times git clone --recursive -b Dalton2018.1 https://gitlab.com/dalton/dalton.git Dalton2018 ... git clone --recursive -b Dalton2018.1 https://gitlab.com/dalton/dalton.git Dalton2018 正克隆到 'Dalton2018'...