Dalton forum

Professor Kenneth, thank you very much for your kind reply. Your answer has solved my confusion.
Wish you all the best.

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?

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...

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?

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.

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...

OK, I got it.
Thank you for your reply,

Is there no way to use this functional PBE by mediating the parameters in the input file?

@ 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...

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...

OK, I see. Thank you very much.

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 ...

So how can I changing MXLRQP in include/indqr.h 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.

OK, I got it.Thank you very much.

That is to say, if I want to calculate the phosphorescence, I can't use the function PBE, right?

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?

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...

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...

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...

Thank you so much.
This problem has been bothering me for a long time. I really appreciate your help.

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 ...

Thank you for your reply

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...

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.