Subject: Re: CCL:ECP basis set for Samarium

From: "Phillip Matz" <[email-masked]>
Date: Tue, 12 Sep 2000 08:22:08 -0700

Hi!

You must use the "GEN" and "Pseudo=Read" keywords in your route and
append your Sm ECP and Basis functions to your input file.  I have 
attached an example with rhodium.
The Basis set goes first, terminated by a line containing "****" and is
followed by a blank line and then the ECP.  Let me know if this 
"explains by example" works for you.  If I have been terse then I would 
be happy to explain in greater detail.

Respectfully,
Phillip Matz
[email-masked]

#P RHF/Gen Pseudo=Read

Rh ecp28mhf

3 1
Rh

 RH  0
 S   3  1.00
         7.91774400       -2.41557750
         6.84120700        3.09873820
         2.95984000        0.28212560
 S   1  1.00
         1.33434100        1.00000000
 S   1  1.00
         0.59881000        1.00000000
 S   1  1.00
         0.12189400        1.00000000
 S   1  1.00
         0.04945200        1.00000000
 S   1  1.00
         0.01600000        1.00000000
 P   2  1.00
         4.13607900       -3.34435450
         2.94628100        3.70374400
 P   2  1.00
         1.12230400        0.74622580
         0.66617700        0.26988330
 P   1  1.00
         0.36574300        1.00000000
 P   1  1.00
         0.07668600        1.00000000
 P   1  1.00
         0.02417000        1.00000000
 D   4  1.00
         7.03289200       -0.01616040
         2.30981900        0.27639870
         0.99822800        0.48500260
         0.41705700        0.39301990
 D   1  1.00
         0.16444700        1.00000000
 D   1  1.00
         0.05500000        1.00000000
 ****

RH  0
RH-ECP   4   28
G POTENTIAL         
 1
2          1.00000000        0.00000000
S-G POTENTIAL       
 2
2         11.72000000      225.34775400
2          5.82000000       32.82318900
P-G POTENTIAL       
 2
2         10.42000000      158.70941200
2          5.45000000       26.44410000
D-G POTENTIAL       
 2
2          8.82000000       62.75862600
2          3.87000000       10.97871900
F-G POTENTIAL       
 2
2         12.31000000      -30.09345600
2          6.16000000       -5.21848200

----- Original Message ----- 
From: "Yubo Fan" <[email-masked]>
To: <[email-masked]>
Sent: Monday, September 11, 2000 6:00 PM
Subject: CCL:ECP basis set for Samarium

> Hi, Everyone,
>
> I have got an ECP basis set for Samarium recently. I don't know how to
> use it in G98 input files. Could someone give me some help? Especially
> the ECP part.
>
> The basis set is:
>
> Basis functions for Sm
>
>   S 3 1.0
>              6.477588000     -.563323000
>              5.791813000      .961496000
>              2.412584000    -1.349481000
>   S 1 1.0
>               .606601000     1.000000000
>   S 1 1.0
>               .300832000     1.000000000
>   S 1 1.0
>               .055202000     1.000000000
>   S 1 1.0
>               .025731000     1.000000000
>   P 3 1.0
>              4.026092000      .405992000
>              3.045263000     -.822491000
>               .720567000     1.215545000
>   P 1 1.0
>               .313021000     1.000000000
>   P 1 1.0
>               .097310000     1.000000000
>   P 1 1.0
>               .033798000     1.000000000
>   D 3 1.0
>              2.176192000     -.076284000
>               .778621000      .385532000
>               .323910000      .715687000
>   D 1 1.0
>               .131924000     1.000000000
>   D 1 1.0
>               .051322000     1.000000000
> ****
>
> ECP for Sm
>
>    SM          4   51
> SM FIT G ECP
>    1
>    1      1.0            0.0
> SM FIT S-G ECP
>    2
>    2      4.4735       125.808087
>    2      2.2368        -6.169188
> SM FIT P-G ECP
>    2
>    2      3.8294        86.294826
>    2      1.9147        -1.686917
> SM FIT D-G ECP
>    2
>    2      2.6882        40.149862
>    2      1.3441        -0.140083
> SM FIT F-G ECP
>    1
>    2      1.1741         8.925543
>
> Sincerely
>
> Y. Fan
>
> --
> =
> Yubo Fan                         Email: [email-masked]
> Organic Synthesis Lab
> The Department of Chemistry
> Fudan University                 Phone: 8621-65648139
> No. 220 Handan Road              Fax:   8621-65641740
> Shanghai, 200433
> P. R. China
> =
>
>
>
>
>

---

From: "Phillip Matz" <[email-masked]>
Date: Tue, 12 Sep 2000 11:29:19 -0700

I'm not sure how my original post ended being changed, but my original post
to the CCL list read "pseudo=read" with no "3D" in front of "Read".  However
the message posted states "3DRead"???  3DRead is incorrect, it is also NOT
in my post to CCL, how on earth did it get there?   Does CCL use a message
massager which accidentally edited my original posting?

Respectfully,
Phillip Matz
[email-masked]

----- Original Message -----
From: "Phillip Matz" <[email-masked]>
To: "Yubo Fan" <[email-masked]>; <[email-masked]>
Sent: Tuesday, September 12, 2000 8:22 AM
Subject: CCL:ECP basis set for Samarium

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