Subject: Summary: Using valence double zeta basis in MOLPRO94.

From: Masakatsu Ito <[email-masked]>
Date: Tue, 12 Sep 1995 17:56:41 +0900

Dear Netters,

 I would like to thank everyone who send me advice and sample inputs
as an example of how to define your owm primitives and contractions
within the MOLPRO package. I am grad to know the www page
http://www.emsl.pnl.gov:2080/forms/basisform.html
where you can get the basis sets information easily.

 Here are the responses that I received so far:

From: Stefan Schulz <[email-masked]>
Subject: Re: CCL:Using valence double zeta basis in MOLPRO94? 
Date: Mon, 11 Sep 95 11:28:13 MESZ

>   Can somebody out there give me some advice or sample inputs as
> an example of how to define your own primitives and contractions
> within the MOLPRO94 package?  I want to use Dunning/Hay "valence
> double zeta" basis set (T.H.Dunning, Jr., P.J.Hay Chapter 1 in 
> "Methods of Electronic Structure Theory", H.F.Schaefer III, Ed.
> Plenum Press, N.Y. 1977, pp 1-27). MOLPRO basis set library does not
> include this basis set, so I have to define the primitives and 
> contractions. There is no example of this kind in the manual, 
> although the syntax for contracted set definitions is described 
> in chapter 10.
>  Thanks in advance.
> 
Hi,

a few weeks ago I ran into a similar problem. I was trying
to use the 6-311++G(3df,3pd) basis as given by
http://www.emsl.pnl.gov:2080/forms/basisform.html
with the sodium-ammonia dimer.
Here is the MOLPRO94 input for this basis.
I hope this helps.

Regards

Stefan Schulz

!-------------------------------------------
! Basis set specification
! BASIS 6-311++G(3df,3pd)
!-------------------------------------------
basis={s,Na,36166.40000000,5372.58000000,1213.21000000,339.62300000,109.55300000
,38.77730000;
       c,1.6,0.00103200,0.00807100,0.04212900,0.16978900,0.51462100,0.37981700;
       s,Na,   38.77730000, 14.57590000, 5.26993000;
       c,1.3,   0.37476200,  0.57576900, 0.11293300;
       s,Na,    1.82777000;
       s,Na,    0.61994800;
       s,Na,    0.05724000;
       s,Na,    0.02404800;
       p,Na,  144.64500000, 33.90740000, 10.62850000, 3.82389000;
       c,1.4,   0.01148500,  0.08238300,  0.31965800, 0.70129500;
       p,Na,    1.44429000,  0.55262100;
       c,1.2,   0.63850600,  0.42536500;
       p,Na,    0.18872000;
       p,Na,    0.04650100;
       p,Na,    0.01628500;
       d,Na,    0.70000000;
       d,Na,    0.17500000;
       d,Na,    0.04375000;
       f,Na,    0.15000000;
       s,Na,    0.00760000;
       p,Na,    0.00760000;
       s,N,6293.48000000,949.04400000,218.77600000,63.69160000,18.82820000,2.720
23000;
       c,1.6,0.00196979,0.01496130,0.07350060,0.24893700,0.60246000,0.25620200;
       s,N,30.63310000,7.02614000,2.11205000;
       c,1.3,0.11190600,0.92166600,-0.00256919;
       p,N,30.63310000,7.02614000,2.11205000;
       c,1.3,0.03831190,0.23740300,0.81759200;
       s,N,     0.68400900;
       p,N,     0.68400900;
       s,N,     0.20087800;
       p,N,     0.20087800;
       d,N,     3.65200000;
       d,N,     0.91300000;
       d,N,     0.22825000;
       f,N,     1.00000000;
       s,N,     0.06390000;
       p,N,     0.06390000;
       s,H,33.86500000,5.09479000,1.15879000;
       c,1.3,0.02549380,0.19037300,0.85216100;
       s,H,     0.32584000;
       s,H,     0.10274100;
       p,H,     3.00000000;
       p,H,     0.75000000;
       p,H,     0.18750000;
       d,H,     1.00000000;
       s,H,     0.03600000}
=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=
|                              |            Stefan Schulz             |
| [email-masked]  | FU Berlin - Theoretical Chemistry    |
| Tel. ++49/30/838 5384 (2351) |            Takustrasse 3             |
| FAX. ++49/30/838 4792        |           D-14195 Berlin             |
=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=

Date: Mon, 11 Sep 1995 06:39:49 -0700
From: David Woon <[email-masked]>
Apparently-To: [email-masked]

text, H atom cc-pVDZ basis

int;
a1,H;
sp,H,vdz;c;      ! one of the ways to assign the cc-pVDZ set to H
-;pri,0;         ! print out the functions
rhf;wf,1,1,1;accu,12    ! ERHF = -.49927840

int;
a1,H;
s,H,13.01,1.962,0.4446,0.122;                   ! the (4s) functions
c,1.4,0.019685,0.137977,0.478148,0.501240;      ! 1s orbital
c,4.4,1.0;                                      ! s correlation func.
p,H,0.727;                                      ! p polarization func.
-;pri,0;
rhf;wf,1,1,1;accu,12    ! ERHF = -.49927840

From: [email-masked]
Received: by rschp1.anu.edu.au
	(1.37.109.8/16.2) id AA07954; Tue, 12 Sep 1995 17:55:25 +1000
Date: Tue, 12 Sep 1995 17:35:03 +1100 (EDT)
Subject: CCL:Using valence double zeta basis in MOLPRO94?

Ito san,
an example is:

C  S 6311+2DF :   12    5    1.06    7.09   10.10   11.11   12.12
---6-311+G(2df) from gaussian 92,  Oct 93
  4.56324000D+03  6.82024000D+02  1.54973000D+02  4.44553000D+01  1.30290000D+01
  1.82773000D+00  2.09642000D+01  4.80331000D+00  1.45933000D+00  4.83456000D-01
  1.45585000D-01  4.38000000D-02  1.96665000D-03  1.52306000D-02  7.61269000D-02
  2.60801000D-01  6.16462000D-01  2.21006000D-01  1.14660000D-01  9.19999000D-01
 -3.03068000D-03  1.00000000D+00  1.00000000D+00  1.00000000D+00

______________________________________________________________________________

LINE1:
atom symbol (C)
type (s,p,d, etc) of basis function (S)
title or label of the basis function (maximum 8 characters, I think)
integer indicating number of primitives (12)
integer indicating number of contractions (5)
pairs of integers of the form: {number}.{number} (1.06, 7.09  etc): these
   pairs indicate the contractions, i.e the first contraction is made of the
   first 6 primitives (1.06), the second is made from primitives 7-9, etc.
   Contractions made of one primitive may be omitted. In other words pairs
   like 10.10, 11.11 can be omitted (and this is q good idea, because I
   think there are problems if line 1 is more than 80 characters long)

LINE2:
This is just a comment line

LINE3-end:
The exponents (12 in this case) FOLLOWED by the corresponding coefficients
in tha above shown format (F16.8). (Coefficients equal to 1.0000000 can be
omitted).

cheers,

*******************************************************************************
*                                                                             *
* Athanassios Nicolaides                                                      *
* Postdoctoral Fellow                                                         *
* Research School of Chemistry                  phone:  61-6-2493771          *
* Australian National University                fax:    61-6-2490750          *
* Canberra, ACT 0200, AUSTRALIA                 e-mail: [email-masked]  *
*                                                                             *
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