Search found 12 matches

by agilemolecule
27 Sep 2018, 05:45
Forum: General discussions
Topic: Accurate dipole moment
Replies: 1
Views: 2677

Accurate dipole moment

Hi,

I would like to calculate dipole moments more accurately than with MP2.
And calculate the electrostatic potential on the grid.
Could you advise me how to do this?
by agilemolecule
04 Oct 2015, 10:46
Forum: Feature suggestions
Topic: Are there interest in the GUI?
Replies: 1
Views: 10310

Are there interest in the GUI?

Hi,

I think about making the GUI control for Dalton from the Ascalaph http://www.biomolecular-modeling.com/Products.html
Whether this interesting anyone?

Best wishes,
Alexei
by agilemolecule
04 Oct 2015, 08:11
Forum: Installing Dalton
Topic: Windows 10
Replies: 25
Views: 49153

Re: Windows 10

Could you please upload an example output file, and possibly also the error file if you have it? Kenneth Unfortunately, I do not see the error file and attached scratch folder. In fact Dalton works. I compared it for a real task with other programs - the results are the same. One more question. The...
by agilemolecule
04 Oct 2015, 00:08
Forum: Installing Dalton
Topic: Windows 10
Replies: 25
Views: 49153

Re: Windows 10

Thank you James. It has been successfully compiled and starts. The problem really was in a newer library version. However, it does not pass any test. $ ctest Test project /home/amnikitin/DALTON-Source/build Start 1: dft_ac_grac 1/609 Test #1: dft_ac_grac ......................................***Fail...
by agilemolecule
03 Oct 2015, 16:40
Forum: Installing Dalton
Topic: Windows 10
Replies: 25
Views: 49153

Re: Windows 10

Dear James, Thank you for your help. I'll reiterate what others have said. I can really recommend you install a linux distro for work like this. Windows can be nice for a leisure PC, but for getting work done linux or OSX really can't be beaten. You'll save yourself time in the long run. Re: distrib...
by agilemolecule
03 Oct 2015, 15:55
Forum: Installing Dalton
Topic: Windows 10
Replies: 25
Views: 49153

Re: Windows 10

kennethruud wrote: As Radovan, I hope that the tone in forum can be nice.
Dear Kenneth,

Do you mean that we should use such tone:
taylor wrote:I repeat what I said earlier. You are wasting our time. As well, as you have already admitted, your own.
Best wishes
by agilemolecule
03 Oct 2015, 10:56
Forum: Installing Dalton
Topic: Windows 10
Replies: 25
Views: 49153

Re: Windows 10

I repeat what I said earlier. You are wasting our time. As well, as you have already admitted, your own. On the contrary, it is you have spent my time. At the same time you get a salary for this work. Your program is not working. Why it does not matter. Entering the World of Windows you are require...
by agilemolecule
03 Oct 2015, 06:18
Forum: Installing Dalton
Topic: Windows 10
Replies: 25
Views: 49153

Re: Windows 10

I've got a Windows 10 box at home, so this evening I booted up Cygwin and cloned a fresh copy of DALTON from the repo and gave it a go. I built dalton as simply as possible by running the setup script, then cd-ing to the build directory and running make. This compiled without problem using GCC vers...
by agilemolecule
01 Oct 2015, 17:54
Forum: Installing Dalton
Topic: Windows 10
Replies: 25
Views: 49153

Re: Windows 10

You have added almost zero information content to your previous posting. "Almost" because you say you erased "it" after compiling. What is "It"? Your operating system? In that case you could install WinXP, or Win8, which you already know work. If Cygwin, why? Is you disk so small you cannot accommo...
by agilemolecule
01 Oct 2015, 15:05
Forum: Installing Dalton
Topic: Windows 10
Replies: 25
Views: 49153

Re: Windows 10

The complete output is E:\Dalton2011\bin>set BASDIR=E:\Dalton2011\basis E:\Dalton2011\bin>dalton.exe -d --> ERROR (GPOPEN) UPON TRYING TO OPEN FILE ON UNIT 1 --> with filename DALTON.STAT --> IOSTAT ERROR CODE RETURNED 6 QTRACE dump of internal trace stack ======================== level module =====...
by agilemolecule
01 Oct 2015, 14:01
Forum: Installing Dalton
Topic: Windows 10
Replies: 25
Views: 49153

Re: Windows 10

taylor wrote: You must surely see that more information is needed about what you are doing, under what software environment, and how you built the code, for anyone, not telepathic, to assist.
Dear Pete,

Environment is Windows 10. It was compiled with Cygwin compiler in accordance with the instructions.
by agilemolecule
01 Oct 2015, 10:53
Forum: Installing Dalton
Topic: Windows 10
Replies: 25
Views: 49153

Windows 10

Hi,

I can not run Dalton under Windows 10:

Code: Select all

--> ERROR (GPOPEN) UPON TRYING TO OPEN FILE ON UNIT  1
--> with filename DALTON.STAT
--> IOSTAT ERROR CODE RETURNED       6
Under WindowsXP and Windows8 it works.
Any suggestions?