Subject: Re: CCL:An error in the calculation of single-point energy using G98

From: ��Ѹ�� <[email-masked]>
Date: Sat, 8 Mar 2003 20:39:18 +0800

Dear bllin：

　　You can use write the input file as this:
	
	#b3lyp/gen pseudo=Read

    sp

    0 1
    br
    h 1 hbr2

    hbr2 1.467119

    -H
    D95V(d)
    ****
    -Br
    LANL2DZ
    ****
    -Br
    D  1 1.00
    0.4280000000D+00 0.1000000000D+01
    ****

    Br 0
    LANL2DZ

I don't know whether it is right.
 				
　　　　　　　　　　　　　　Ding Xunlei
　　　　　　　　　　　　　　2003-03-08
______________________________________________
Ding Xunlei, Ph.D. Candidate
Open Laboratory of Bond Selective Chemistry
University of Science & Technology of China
Hefei, Anhui 230026, P.R.China
Tel.: 0086-551-3603418
Fax.: 0086-551-3602969
E-mail: [email-masked]
Http://www.bsc.ustc.edu.cn/~dxl
======= 2003-03-08 17:42:00 You have written: =======

>Dear CCLers,
>     I used the following input for the single-point calculation of HBr.
>But it run wrong at the step of the generation of the basis function
>informations.Can anyone here tell me how to solve this problem?Thanks a lot!
>    ==========================================================
>                       The input file
>    ==========================================================
>    chk=HBr
>    #p b3lyp/gen extrabasis sp
>
>    sp
>
>    0 1
>    br
>    h 1 hbr2
>
>    hbr2 1.467119
>
>    -H
>    D95V(d)
>    ****
>    -Br
>    LANL2DZ
>    ****
>    -Br
>    D  1 1.00
>    0.4280000000D+00 0.1000000000D+01
>    ****
>    ====================================================================
>    The error information shows that there are 18 occupied orbitals but
>    only 15 basis functions.Does it mean that it is impossible to do this
>    calculation with this basis(i.e. LANL2DZ polarization)?
>
>
>
>
>*******************************************
>Bolin Lin
>Department of Chemistry
>University of Science & Technology of China
>Hefei, Anhui 230026P. R. China
>E-mail: [email-masked]
>*******************************************
>
>
>
>
>
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