Connecting Orca with NBOPRO6

Connecting Orca with NBOPRO6

Postby salcordris » Sat Jul 02, 2016 2:34 am

Dear Eric,

I read the normal NBO6 manual and the NBOPRO 6 manual, but i couldn't find any instructions to connect Orca with NBOPRO6 or GENNBO6.
I use Windows 10. I searched and found something about ompi. It would be very nice, if you could provide me with links to the necessary software, so that you don't have to explain everything in detail.
But i wouldn't be mad, if you would give some additional info if you want ;) .

I am really interested in using the NBO, but i don't have experience in programming. So i already wasted some time in finding something.
To prevent wasting more time, i think i need some help.

Hope this will be possible.

Kind regards,

salcordris
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Re: Connecting Orca with NBOPRO6

Postby ericg » Mon Jul 04, 2016 3:35 pm

You should be able to use NBOPro to build a molecule and save it in an Orca-formatted input file (see the SAVE command). This input (.orc) file can then be used for a separate Orca calculation with GenNBO, which generates a .47 file (FILE47). FILE47 can, in turn, be processed by NBOPro.

As far as I am aware, you can't execute Orca within NBOPro. You'll need to run the Orca calculation separately, outside NBOPro.

Eric
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Re: Connecting Orca with NBOPRO6

Postby salcordris » Mon Jul 04, 2016 7:23 pm

Dear Eric,

thank you for your answer. Would it also be possible to use another programm to generate these files or to open .sdf files to generate .orc files out of them?

How would it be to connect it with nbo 6 then? Or should i open another thread?

Kind regard,

salcordris
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Re: Connecting Orca with NBOPRO6

Postby ericg » Tue Jul 05, 2016 8:22 pm

It is certainly possible to generate Orca input files using a number of programs.

Are you asking how to interface NBO 6 to Orca? I'm not sure that I understand your question.

Eric
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Re: Connecting Orca with NBOPRO6

Postby salcordris » Wed Jul 06, 2016 1:28 am

Yes I meant how to interface orca with NBO 6
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Re: Connecting Orca with NBOPRO6

Postby ericg » Wed Jul 06, 2016 1:39 pm

If you're using unix/linux for your calculations, the file install/INSTALL.orca in the NBO distribution describes how to setup the interface. I've not used Orca with Windows.

Eric
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Re: Connecting Orca with NBOPRO6

Postby salcordris » Thu Jul 07, 2016 3:40 am

Dear Eric,

i am using windows. Well i guess i have to search again for a solution. But thank you.

salcordris
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Re: Connecting Orca with NBOPRO6

Postby salcordris » Sat Jul 16, 2016 4:47 pm

Hi Eric,

would it be possible to provide an installation guide for orca?
This would be really helpful.

Salcordris
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Re: Connecting Orca with NBOPRO6

Postby Igor » Tue Aug 09, 2016 1:37 am

I read the normal NBO6 manual and the NBOPRO 6 manual, but i couldn't find any instructions to connect Orca with NBOPRO6 or GENNBO6.
I use Windows 10 . I searched and found something about ompi. It would be very nice, if you could provide me with links to the necessary software, so that you don't have to explain everything in detail.
But i wouldn't be mad, if you would give some additional info if you want ;) .

I am really interested in using the NBO, but i don't have experience in programming. So i already wasted some time in finding something.
To prevent wasting more time, i think i need some help.


I have a similar problem but I can't find the solution. Can you recommend me something?
Igor
 
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Re: Connecting Orca with NBOPRO6

Postby salcordris » Wed Aug 24, 2016 1:58 pm

Igor wrote:
I have a similar problem but I can't find the solution. Can you recommend me something?


Hi Igor,

I will tell you how to do it, when i am fully able to get results without errors and so on. This might take a while.

Best,

salcordris
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