<![CDATA[Multiwfn forum / About quickCBS]]> //www.umsyar.com/wfnbbs/viewtopic.php?id=426 The most recent posts in About quickCBS. Wed, 16 Dec 2020 11:25:28 +0000 FluxBB <![CDATA[Re: About quickCBS]]> //www.umsyar.com/wfnbbs/viewtopic.php?pid=1501#p1501

OK. Have a nice day!!

dummy@example.com (Antuán) Wed, 16 Dec 2020 11:25:28 +0000 //www.umsyar.com/wfnbbs/viewtopic.php?pid=1501#p1501
<![CDATA[Re: About quickCBS]]> //www.umsyar.com/wfnbbs/viewtopic.php?pid=1500#p1500

No. There is no simple way of evaluating CBS estimation.

dummy@example.com (sobereva) Wed, 16 Dec 2020 00:05:58 +0000 //www.umsyar.com/wfnbbs/viewtopic.php?pid=1500#p1500
<![CDATA[Re: About quickCBS]]> //www.umsyar.com/wfnbbs/viewtopic.php?pid=1499#p1499

Many thanks Tian. And the last question, do quickCBS calculate the error of the CBS estimation?

dummy@example.com (Antuán) Tue, 15 Dec 2020 23:26:30 +0000 //www.umsyar.com/wfnbbs/viewtopic.php?pid=1499#p1499
<![CDATA[Re: About quickCBS]]> //www.umsyar.com/wfnbbs/viewtopic.php?pid=1498#p1498

ORCA itself directly supports basis set extrapolation via "extrapolation" keyword, therefore I don't plan to make quickCBS support ORCA.
For example, "! CCSD(T) Extrapolate(2/3) tightSCF" will automatically calculate CCSD(T)/CBS energy by cc-pVDZ->cc-pVTZ extrapolation.

dummy@example.com (sobereva) Tue, 15 Dec 2020 23:20:28 +0000 //www.umsyar.com/wfnbbs/viewtopic.php?pid=1498#p1498
<![CDATA[Re: About quickCBS]]> //www.umsyar.com/wfnbbs/viewtopic.php?pid=1497#p1497

Many thanks!!! And do you will have soon support for ORCA outputs?

dummy@example.com (Antuán) Tue, 15 Dec 2020 22:03:04 +0000 //www.umsyar.com/wfnbbs/viewtopic.php?pid=1497#p1497
<![CDATA[Re: About quickCBS]]> //www.umsyar.com/wfnbbs/viewtopic.php?pid=1495#p1495

You should use an appropriate level to optimize the geometry, commonly DFT with a 3-zeta quality basis set is adquate. For organic systems, usually you can use such as B3LYP/def-TZVP to optimize the geometry. I cannot give you detailed advice without information of your system and your computational resource.

dummy@example.com (sobereva) Tue, 15 Dec 2020 21:52:11 +0000 //www.umsyar.com/wfnbbs/viewtopic.php?pid=1495#p1495
<![CDATA[About quickCBS]]> //www.umsyar.com/wfnbbs/viewtopic.php?pid=1494#p1494

Dear Tian,

you have a kindly way to get the CBS limit from CCSD(T) single point calculations, but you don't talk about the starting geometry you need for this task. Do you have a preferred choice?

Thanks in advance,
Antonio

dummy@example.com (Antuán) Tue, 15 Dec 2020 21:48:50 +0000 //www.umsyar.com/wfnbbs/viewtopic.php?pid=1494#p1494
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