Dalton forum

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.

Thank you very much for your reply.I encountered the following problem when updating Dalton, and I don't know how to solve it. Could you give me some advice? [root@jiewei6 ~]# cmake --version cmake version 3.14.4 CMake suite maintained and supported by Kitware (kitware.com/cmake). [root@jiewei6 ~] #...

Thank you very much for your reply.In addition to downloading the new version of Dalton, do you know how to solve my current problem?
I also noticed that no matter how much computing memory I set, the system only runs around 480MB. Is this the system setting?What do I need to do?

Dear all: I encountered a problem when I used dalton2015.0 to do phosphorescence calculation，"Reason: MEMGET ERROR, insufficient work space in memory".I used 32 cores and 15000mb.I don't know what went wrong, and I don't know how to fix it.Does anyone have any ideas? Can you help me? Attached are th...