From owner-chemistry ":at:" ccl.net Fri Oct 11 15:16:00 2019 From: "Abrash, Samuel sabrash*richmond.edu" To: CCL Subject: CCL: aug vs jul vs jun vs may Message-Id: <-53855-191011151412-8014-hiLbiPL/uBfX6snktFTInw]*[server.ccl.net> X-Original-From: "Abrash, Samuel" Content-Language: en-US Content-Type: multipart/alternative; boundary="_000_BN7PR13MB24504DA26CEA11E8F3109C19C0970BN7PR13MB2450namp_" Date: Fri, 11 Oct 2019 19:14:04 +0000 MIME-Version: 1.0 Sent to CCL by: "Abrash, Samuel" [sabrash*|*richmond.edu] --_000_BN7PR13MB24504DA26CEA11E8F3109C19C0970BN7PR13MB2450namp_ Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: quoted-printable Hi Folks, I'm doing some work on systems of water clusters with other fine particulat= e matter constituents and have been using aug-cc-pVTZ as my basis set. It = was recommended to me that I try may, jun or jul-cc-pVTZ to save on calcula= tion time. I tried them for a test set of calculations and found that may = was too far off the aug results but jun and jul were pretty good. My question is why are jun and jul working? Jun omits augmented functions = on the hydrogen atoms, and I would have thought that those would be critica= l for hydrogen bonding systems. Any enlightenment would be most welcome. Thanks! Sam Abrash Samuel A. Abrash Associate Professor, Department of Chemistry University of Richmond sabrash/./richmond.edu Cell: (804) 363-2597 www.richmond.edu/~sabrash "A wise man knows for himself as much as is required, but the man of discer= nment apprehends the whole, knowing both his own point of view and that of = others...He apprehends the lower world and the upper world, his own being a= nd the being of others." The Zohar. --_000_BN7PR13MB24504DA26CEA11E8F3109C19C0970BN7PR13MB2450namp_ Content-Type: text/html; charset="us-ascii" Content-Transfer-Encoding: quoted-printable

Hi Folks,

 

I’m doing some work on systems of water cluste= rs with other fine particulate matter constituents and have been using aug-= cc-pVTZ as my basis set.  It was recommended to me that I try may, jun= or jul-cc-pVTZ to save on calculation time.  I tried them for a test set of calculations and found that may was too far= off the aug results but jun and jul were pretty good.

 

My question is why are jun and jul working?  Ju= n omits augmented functions on the hydrogen atoms, and I would have thought= that those would be critical for hydrogen bonding systems.

 

Any enlightenment would be most welcome.<= /p>

 

Thanks!

Sam Abrash

 

Samuel A. Abrash

Associate Professor, Department of Chemistry

University of Richmond

sabrash/./richmond.edu

Cell: (804) 363-2597

www.richmond.edu/~sa= brash

“A wise man knows for himself as much as is required, but t= he man of discernment apprehends the whole, knowing both his own point of v= iew and that of others…He apprehends the lower world and the upper world, his own being and the being of others.”  T= he Zohar.

 

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