aug-cc-pwcCVTZ basis set for Bromine

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1:10:03 AM PDT - Fri, May 16th 2014
Hi everybody! I'm interested in benchmark calculations of bromine-containing compounds. I would like to compute the core-valence correlation energy with aug-cc-pwCVTZ and aug-cc-pwCVQZ with CFOUR program suite. However, the aug-cc-pwCVTZ basis set for bromine is not available either on EMSL website or CFOUR basis set library, but I have found it in the Molpro library. So, I wanted to ask how I could convert the basis set from the Molpro format to the ACESII one. Could you please help me? Thank you very much! Have a nice day! Daniela

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5:41:48 PM PDT - Tue, May 27th 2014
Hi Daniela, I'll have a look at it. I am hoping to have a simple solution to this problem. Huub

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5:36:07 AM PDT - Wed, May 28th 2014
Quote:Huub May 28th 12:41 am Hi Daniela, I'll have a look at it. I am hoping to have a simple solution to this problem. Huub HI Huub! Thank you very much! Daniela

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4:11:26 PM PDT - Mon, Jun 9th 2014
Hi Daniela, The simplest way seems to be to pick the basis set up from http://www.molpro.net/info/basis.php put it in a file and upload it to the basis set exchange. After that you can extract it in all the various formats. Of course you need to have an contributor account to upload basis sets and to access basis sets that have not yet been curated. Otherwise this is all pretty straight forward as the web page lists the data exactly as the basis set exchange reads it. You just need to add a couple of lines to say which element and what angular momentum is involved. Best wishes, Huub

Forum Regular

4:13:22 PM PDT - Mon, Jun 9th 2014
Hi Daniela, The simplest way seems to be to pick the basis set up from http://www.molpro.net/info/basis.php put it in a file and upload it to the basis set exchange. After that you can extract it in all the various formats. Of course you need to have an contributor account to upload basis sets and to access basis sets that have not yet been curated. Otherwise this is all pretty straight forward as the web page lists the data exactly as the basis set exchange reads it. You just need to add a couple of lines to say which element and what angular momentum is involved. Best wishes, Huub

Forum Regular

4:15:44 PM PDT - Mon, Jun 9th 2014
Hi Daniela, The simplest way seems to be to pick the basis set up from http://www.molpro.net/info/basis.php put it in a file and upload it to the basis set exchange. After that you can extract it in all the various formats. Of course you need to have an contributor account to upload basis sets and to access basis sets that have not yet been curated. Otherwise this is all pretty straight forward as the web page lists the data exactly as the basis set exchange reads it. You just need to add a couple of lines to say which element and what angular momentum is involved. Best wishes, Huub

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4:15:26 AM PDT - Tue, Jun 10th 2014
Quote:Huub Jun 9th 11:15 pm Hi Daniela, The simplest way seems to be to pick the basis set up from http://www.molpro.net/info/basis.php put it in a file and upload it to the basis set exchange. After that you can extract it in all the various formats. Of course you need to have an contributor account to upload basis sets and to access basis sets that have not yet been curated. Otherwise this is all pretty straight forward as the web page lists the data exactly as the basis set exchange reads it. You just need to add a couple of lines to say which element and what angular momentum is involved. Best wishes, Huub Thank you very much! This will help me a lot! Best, Daniela

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