CCL: SCF convergence problem with M06L functional in Gaussian 09
- From: GÜL ALTINBAŞ ÖZPINAR
<galtinbas|,|gmail.com>
- Subject: CCL: SCF convergence problem with M06L functional in
Gaussian 09
- Date: Tue, 1 Mar 2016 09:29:19 +0200
Dear Bulumoni,
Your keywords (scf(xqc, maxcycle=500, novaracc, noincfock)) also helped me
for my SCF convergence problem.
Thank you very much
Doç. Dr. Gül ÖZPINAR
Çanakkale Onsekiz Mart Üniversitesi
Mühendislik Fakültesi
Kimya Mühendisliği Bölümü
Terzioğlu Kampüsü 17100, Çanakkale, Türkiye.
Assoc. Prof. Dr. Gül ÖZPINAR
Canakkale Onsekiz Mart University
Faculty of Engineering
Department of Chemical Engineering
Terzioglu Campus, 17100, Çanakkale, Turkey.
Fax: (+)90(286)2180541
Phone: (+)90(286)2180018 - 2261
On Mon, Feb 29, 2016 at 7:57 AM, Bulumoni Kalita bulumoni-$-dibru.ac.in <
owner-chemistry]|[ccl.net> wrote:
>
> Sent to CCL by: "Bulumoni Kalita" [bulumoni-x-dibru.ac.in]
> Dear users,
> Thank you very much for your fruitful discussion. Ultimately, I
> could solve the problem as follows:
>
> %chk=Pd4_3.chk
> #p opt(maxcycle=500) scf(xqc, maxcycle=500, novaracc, noincfock)
> um06l/genecp nosym
>
> Pd4
>
> 0 1
> Pd 1.55076100 -0.20840900 -0.52663500
> Pd -0.96047300 -1.23708300 -0.51996300
> Pd 0.00639500 -0.00412900 1.56159200
> Pd -0.59668400 1.44962100 -0.51499300
>
> Pd 0
> LANL2DZ
> ****
>
> Pd 0
> LANL2DZ
>
>
>
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>
>