Professor Kenneth, thank you very much for your kind reply. Your answer has solved my confusion.
Wish you all the best.
Search found 28 matches
- 29 Oct 2020, 07:46
- Forum: Running Dalton
- Topic: Do Gaussian and Dalton define functional and basis set the same?
- Replies: 2
- Views: 1036
- 28 Oct 2020, 13:30
- Forum: Running Dalton
- Topic: Do Gaussian and Dalton define functional and basis set the same?
- Replies: 2
- Views: 1036
Do Gaussian and Dalton define functional and basis set the same?
Professors: do Dalton and Gaussian have the same definition of the same basis set? In other words, do Gaussian and Dalton have to use the same functional and basis set for the same computing task?
- 11 Jul 2020, 04:14
- Forum: Running Dalton
- Topic: MEMGET ERROR
- Replies: 17
- Views: 11223
Re: MEMGET ERROR
I am deeply grateful for your assistance. I have solved the difficulty.It is not clear if the.bashrc file affected the permissions or if there were other issues.When I abandoned the run.sh file, I attached the working memory Settings when I submitted the calculation command, so that it could be reco...
- 05 Jul 2020, 13:24
- Forum: Running Dalton
- Topic: MEMGET ERROR
- Replies: 17
- Views: 11223
Re: MEMGET ERROR
I seem to have found out why I don't have enough working memory. The last line in the script file is not recognized, which results in insufficient working memory. Is there a problem with my script file, professor?
- 05 Jul 2020, 04:28
- Forum: Running Dalton
- Topic: MEMGET ERROR
- Replies: 17
- Views: 11223
Re: MEMGET ERROR
Professor:
Thank you very much for your reply.
When I changed the contents of run.sh. No matter how I set -mb, -nb, the actual work memory size is displayed in the output file: 64000000 = 488.28 megabytes.
What's wrong with my settings? Looking forward to your reply.
Thank you very much for your reply.
When I changed the contents of run.sh. No matter how I set -mb, -nb, the actual work memory size is displayed in the output file: 64000000 = 488.28 megabytes.
What's wrong with my settings? Looking forward to your reply.
- 04 Jul 2020, 10:16
- Forum: Running Dalton
- Topic: MEMGET ERROR
- Replies: 17
- Views: 11223
Re: MEMGET ERROR
Hello, engineer: I use a 56 core, 250GB server, The contents of run.sh are as follows. However, when I calculate 30 states, there will always be insufficient memory. Why? How can I solve this problem?Please help me. Now parameter in rspprp. H file (maxlbl = 100000), parameter in infohso. H file (mxp...
- 03 Jan 2020, 03:03
- Forum: Running Dalton
- Topic: Conversion of PBEPBE and pbex
- Replies: 6
- Views: 4972
Re: Conversion of PBEPBE and pbex
OK, I got it.
Thank you for your reply,
Thank you for your reply,
- 31 Dec 2019, 08:26
- Forum: Running Dalton
- Topic: Conversion of PBEPBE and pbex
- Replies: 6
- Views: 4972
Re: Conversion of PBEPBE and pbex
Is there no way to use this functional PBE by mediating the parameters in the input file?
- 30 Dec 2019, 15:33
- Forum: Running Dalton
- Topic: Conversion of PBEPBE and pbex
- Replies: 6
- Views: 4972
Re: Conversion of PBEPBE and pbex
@ MPI MASTER, node no.: 0 @ Reason: functional not fully implemented/tested for QR Total CPU time used in DALTON: 10 minutes 33 seconds Total wall time used in DALTON: 10 minutes 34 seconds QTRACE dump of internal trace stack ======================== level module ======================== 3 RSPDRV 2...
- 30 Dec 2019, 10:42
- Forum: Running Dalton
- Topic: Conversion of PBEPBE and pbex
- Replies: 6
- Views: 4972
Conversion of PBEPBE and pbex
Hello: I recently used the method of PBEx to calculate phosphorescence with Dalton. I used the method of pbepbe when I used Gaussin optimization, but I couldn't use pbepbe when Dalton calculated phosphorescence, so I chose pbex. I wonder what's the difference between pbepbe and pbex? and What keywor...
- 18 Nov 2019, 03:17
- Forum: Running Dalton
- Topic: No output file
- Replies: 12
- Views: 7338
Re: No output file
OK, I see. Thank you very much.
- 14 Nov 2019, 13:56
- Forum: Running Dalton
- Topic: No output file
- Replies: 12
- Views: 7338
Re: No output file
I'm sorry to tell you that when I changed this data in rspprp.h file to PARAMETER ( MAXLBL = 30000 ), there are still only 55 states in the output file.Maybe what you said to change MXLRQR in include/indqr.h file is right, but I don't know how to change it? I would really appreciate it if you could ...
- 14 Nov 2019, 12:46
- Forum: Running Dalton
- Topic: No output file
- Replies: 12
- Views: 7338
Re: No output file
So how can I changing MXLRQP in include/indqr.h file?
- 14 Nov 2019, 03:45
- Forum: Running Dalton
- Topic: No output file
- Replies: 12
- Views: 7338
Re: No output file
Hello, Sir, I want to ask how many states SOC can calculate at most. I changed the data in rspprp.h file to PARAMETER ( MAXLBL = 20000 ), and only 55 states can be calculated. Do I want to calculate 100 States? I would appreciate it if you could help me.
Looking forward to your reply.
Looking forward to your reply.
- 05 Nov 2019, 14:04
- Forum: Running Dalton
- Topic: Phosphorescence Calculation with pbe functional
- Replies: 6
- Views: 4310
Re: Phosphorescence Calculation with pbe functional
OK, I got it.Thank you very much.
- 05 Nov 2019, 13:52
- Forum: Running Dalton
- Topic: Phosphorescence Calculation with pbe functional
- Replies: 6
- Views: 4310
Re: Phosphorescence Calculation with pbe functional
That is to say, if I want to calculate the phosphorescence, I can't use the function PBE, right?
- 05 Nov 2019, 13:05
- Forum: Running Dalton
- Topic: Phosphorescence Calculation with pbe functional
- Replies: 6
- Views: 4310
Re: Phosphorescence Calculation with pbe functional
Sorry, sir. Because I just contacted Dalton, I read the post you said above, but I didn't quite understand it.What is 2 in "1 is LR, 2 is QR, 3 is cr."? How should I write in the input file?
- 05 Nov 2019, 11:52
- Forum: Running Dalton
- Topic: Phosphorescence Calculation with pbe functional
- Replies: 6
- Views: 4310
Phosphorescence Calculation with pbe functional
Hi everyone, I encounter problems while calculate Phosphorescence emission using PBE functional, the .dal and part of .mol and of .out files are attached below. Could anyone help me fix it? I'm using the 2018 version of Dalton, by the way. @ MPI MASTER, node no.: 0 @ Reason: functional not fully imp...
- 11 Sep 2019, 08:38
- Forum: Running Dalton
- Topic: No output file
- Replies: 12
- Views: 7338
Re: No output file
Hello,professor: I have a problem that I want to ask you.When I set ROOTS 20 in the input file, I will calculate that the file will be abnormal interruption, and there are the following prompts in the output file. Can you help me? Looking forward to your reply. WARNING: all PP,LR,C6 input ignored be...
- 12 Jun 2019, 02:58
- Forum: Running Dalton
- Topic: QC-SCF not implemented/tested for DFT
- Replies: 1
- Views: 2555
QC-SCF not implemented/tested for DFT
Dear Dalton Community: When I do SOC calculation, the output file always fails to output normally.And there are always five warnings.(1) for example: WARNING!!!DIIS aborted because Max DIIS iterations!"I have added the.max DIIS command in the input file, but the error still appears.(2) "QC-SCF was n...
- 06 Jun 2019, 09:54
- Forum: Running Dalton
- Topic: The ROOTS Settings do not match the output
- Replies: 2
- Views: 2809
Re: The ROOTS Settings do not match the output
Thank you so much.
This problem has been bothering me for a long time. I really appreciate your help.
This problem has been bothering me for a long time. I really appreciate your help.
- 06 Jun 2019, 02:50
- Forum: Running Dalton
- Topic: The ROOTS Settings do not match the output
- Replies: 2
- Views: 2809
The ROOTS Settings do not match the output
Dear all: No matter for DALTON of 2015 or DALTON of 2018, when the input ROOTS are larger than 10, the output file always has only 10 states. May I ask what is the setting except the problem?I would appreciate it if you could help me.Looking forward to your reply. :D Attached are my input files and ...
- 06 Jun 2019, 02:33
- Forum: Running Dalton
- Topic: No output file
- Replies: 12
- Views: 7338
Re: No output file
Thank you for your reply
- 05 Jun 2019, 09:58
- Forum: Running Dalton
- Topic: No output file
- Replies: 12
- Views: 7338
No output file
Dear all: When I ran the 2018 version of Dalton, the system was automatically interrupted without a clear error message.I don't know what to do, so I would like to ask all teachers to help me check the problem.I would appreciate it if you could give me some advice. Attached are my input files and ou...
- 04 Jun 2019, 07:34
- Forum: Running Dalton
- Topic: MEMGET ERROR
- Replies: 17
- Views: 11223
Re: MEMGET ERROR
No, not yet. I guess it's the network.I'm trying to figure out how to solve this problem.
Thank you very much for your reply.
Thank you very much for your reply.