[molpro-user] Molpro-user Digest, Vol 86, Issue 1

[Chen, Xi]

Hi Mallika,

Here some tips given by molpro website helping with scf not converge. You
may want to check this link,
https://www.molpro.net/info/2012.1/doc/manual/node172.html

Xi

On Wed, Sep 2, 2015 at 7:00 AM, <molpro-user-request at molpro.net> wrote:

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> Today's Topics:
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>    1. Mallika Khare (Requesting for help in removing Molpro     rhfpro
>       error) (Mallika Khare)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Tue, 1 Sep 2015 13:44:17 -0400
> From: Mallika Khare <mkhare at mtu.edu>
> To: molpro-user at molpro.net
> Subject: [molpro-user] Mallika Khare (Requesting for help in removing
>         Molpro  rhfpro error)
> Message-ID:
>         <
> CAGesGCUmqEsrAes8ikf9i_r-usbvQ2m2CjGc5FC27GLUCesj7A at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Hello
>
> I am Mallika Khare, grad student in Michigan Tech.
>
> I am writing to humbly ask that I am trying to run a Molpro frequency
> calculation with following input:
> ***,Phenolortho
> memory,50,m
>
> geomtyp=z-matrix
> symmetry,nosym
>    B1=1.54000000
>    B2=1.35520000
>    B3=1.35520000
>    B4=1.54000000
>    B5=1.35520000
>    B6=1.07000000
>    B7=1.07000000
>    B8=1.07000000
>    B9=1.07000000
>    B10=1.07000000
>    B11=1.97020304
>    B12=1.43000000
>    A1=120.00000000
>    A2=120.00000000
>    A3=120.00000000
>    A4=120.00000000
>    A5=120.00000000
>    A6=120.00000000
>    A7=120.00000000
>    A8=120.00000000
>    A9=120.00000000
>    A10=147.34791954
>    A11=120.00000000
>    D1=0.00000000
>    D2=0.00000000
>    D3=0.00000000
>    D4=180.00000000
>    D5=180.00000000
>    D6=180.00000000
>    D7=180.00000000
>    D8=180.00000000
>    D9=180.00000000
>    D10=180.00000000
>
> GEOMETRY
>
> C
>  C,1,B1
>  C,1,B2,2,A1
>  C,2,B3,1,A2,3,D1,0
>  C,3,B4,1,A3,2,D2,0
>  C,5,B5,3,A4,1,D3,0
>  H,2,B6,1,A5,3,D4,0
>  H,4,B7,2,A6,1,D5,0
>  H,6,B8,5,A7,3,D6,0
>  H,5,B9,3,A8,1,D7,0
>  H,3,B10,1,A9,2,D8,0
>  H,1,B11,2,A10,4,D9,0
>  O,1,B12,2,A11,4,D10,0
>
> ENDG
>
> basis=6-31+g(d,p);
> {rhf;
> wf,charge=0,symmetry=3,spin=0;}
> $functional=b3lyp3;
> {freq,sym=nosym
> print}
> ---
>
> But, I m getting an error which says :
>  ? Error
>  ? No convergence
>  ? The problem occurs in rhfpro
>
> I would be very thankful, if you can help me to remove this error.
> I am new to this suite and I really need help in this case, since I am
> directionless.
>
> Waiting for your response!
>
> Many Thanks and Regards
>
> Mallika Khare
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