[molpro-user] Building custom basis set
Kirk Peterson
kipeters at wsu.edu
Fri Aug 25 22:06:45 BST 2006
Will,
the numbers in the first line indicate: # primitives, #
contractions, and then the contraction specifications, e.g.,
1.12 would mean contract primitives 1 through 12. 12 contraction
coefficients would have to directly follow
your 12 primitives. From the number of entries below, I would guess
your first line should be:
C s ANO-DK3: 12 2 1.12 1.12
and then the p functions would be defined as:
C p ANO-DK3: 8 1 1.8
You'll probably want to uncontract some functions too....
hope this helps,
-Kirk
On Aug 25, 2006, at 1:48 PM, William W. Shum wrote:
> Hi,
>
> I am trying to use a basis set which is not available in molpro
> basis library.
>
> I was able to convert it (to Molpro format) as follow:
>
> C s ANO-DK3 : 12 2 ? ?
> T. Tsuchiya, M. Abe, T. Nakajima,K. Hirao, J. Chem. Phys., 115,
> 4463 (2001)
> 4.5124820D+04 6.1961920D+03 1.3782820D+03 3.8407490D+02
> 1.2253810D+02
> 4.3028190D+01 1.6267920D+01 6.4817410D+00 2.6444920D+00
> 7.3803660D-01
> 2.9059560D-01 1.1263710D-01 0.0001294D+00 -0.0006718D+00
> 0.0031441D+00
> 0.0129638D+00 0.0459682D+00 0.1335709D+00 0.2937170D+00
> 0.4118032D+00
> 0.2389097D+00 0.0180750D+00 -0.0039175D+00 0.0012194D+00
> -0.0000276D+00
> -0.0001438D+00 -0.0006692D+00 -0.0028043D+00 -0.0099760D+00
> -0.0307888D+00
> -0.0731027D+00 -0.1404628D+00 -0.1281762D+00 0.2734604D+00
> 0.5831421D+00
> 0.2880620D+00
> C p ANO-DK3 : 8 1 ?
> T. Tsuchiya, M. Abe, T. Nakajima,K. Hirao, J. Chem. Phys., 115,
> 4463 (2001)
> 2.4525670D+05 5.8932910D+01 1.3755350D+01 4.2164940D+00
> 1.4937720D+00
> 5.6387880D-01 2.1711960D-01 8.0478260D-02 0.0000000D+00
> 0.0022559D+00
> 0.0164414D+00 0.0692941D+00 0.2050245D+00 0.3783243D+00
> 0.4103445D+00
> 0.1616921D+00
>
> The problem I am having is I don't know the value of the "?", which
> is not require in some other programs, such as Gaussian03...etc.
>
> I looked at some other basis set such as Roos's ANO contracted
> basis (see below), which puzzling me how to obtain the value "1.14,
> for s, 1.9 for p, 1.4 for d, and 1.3 for f" ?
>
>
>
> C s ROOS : 14 6 1.14 1.14 1.14 1.14 1.14 1.14
> P.-O. Widmark, P.-A. Malmqvist and B.O. Roos, Theor. Chim. Acta 77
> (1990)291
> 0.50557501D+05 0.75247856D+04 0.16943276D+04 0.47282279D+03
> 0.15171075D+03
> 0.53918746D+02 0.20659311D+02 0.83839760D+01 0.35770150D+01
> 0.15471180D+01
> 0.61301300D+00 0.24606800D+00 0.99087000D-01 0.34680000D-01
> 0.55270000D-04
> 0.43433000D-03 0.23158800D-02 0.98729200D-02 0.35219490D-01
> 0.10419375D+00
> 0.24127411D+00 0.38401741D+00 0.30823714D+00 0.68305540D-01
> 0.77821000D-03
> 0.99049000D-03 -0.89300000D-04 0.47140000D-04 -0.12000000D-04
> -0.94000000D-04
> -0.50280000D-03 -0.21476000D-02 -0.77942000D-02 -0.23763400D-01
> -0.60023500D-01
> -0.11539850D+00 -0.15390090D+00 -0.14594600D-01 0.38958492D+00
> 0.53972907D+00
> 0.18840601D+00 0.25857530D-01 0.11850000D-04 0.92710000D-04
> 0.49893000D-03
> 0.21180000D-02 0.77783900D-02 0.23632820D-01 0.61630570D-01
> 0.11896802D+00
> 0.18806208D+00 -0.54030400D-01 -0.98141370D+00 -0.10967580D+00
> 0.88473559D+00
> 0.29649833D+00 -0.15600000D-04 -0.11400000D-03 -0.67310000D-03
> -0.25323000D-02
> -0.10900300D-01 -0.27780700D-01 -0.95871300D-01 -0.12478060D+00
> -0.39324600D+00
> 0.67960039D+00 0.11978690D+01 -0.18979520D+01 -0.44614000D-02
> 0.10142148D+01
> 0.17400000D-04 0.12323000D-03 0.76340000D-03 0.27003100D-02
> 0.12678000D-01
> 0.30286650D-01 0.12014642D+00 0.12427731D+00 0.55304311D+00
> -0.16604970D+01
> 0.21977066D+00 0.26568329D+01 -0.35965560D+01 0.18521129D+01
> -0.26400000D-04
> -0.23040000D-03 -0.10505000D-02 -0.55835000D-02 -0.16183000D-01
> -0.75016800D-01
> -0.14314100D+00 -0.46572560D+00 -0.28302820D+00 0.36186451D+01
> -0.60779810D+01
> 0.59472498D+01 -0.36826120D+01 0.11778905D+01
> C p ROOS : 9 5 1.9 1.9 1.9 1.9 1.9
> P.-O. Widmark, P.-A. Malmqvist and B.O. Roos, Theor. Chim. Acta 77
> (1990)291
> 0.83333155D+02 0.19557611D+02 0.60803650D+01 0.21793170D+01
> 0.86515000D+00
> 0.36194400D+00 0.15474000D+00 0.65429000D-01 0.22900000D-01
> 0.12240600D-02
> 0.94389400D-02 0.41774410D-01 0.13183304D+00 0.27891188D+00
> 0.36686633D+00
> 0.27905913D+00 0.13804807D+00 0.34194950D-01 -0.11444000D-02
> -0.89796000D-02
> -0.37845600D-01 -0.12927080D+00 -0.37840220D+00 -0.26921370D+00
> 0.29175424D+00
> 0.54366980D+00 0.26283081D+00 0.14669400D-02 0.14455320D-01
> 0.46637310D-01
> 0.23665375D+00 0.60887342D+00 -0.39177930D+00 -0.87002290D+00
> 0.42005046D+00
> 0.57994967D+00 -0.37213000D-02 -0.37984400D-01 -0.16980420D+00
> -0.81141520D+00
> 0.24217302D+00 0.13030673D+01 -0.12001420D+01 -0.90545200D-01
> 0.56980090D+00
> 0.71544300D-02 0.36462780D-01 0.40106973D+00 0.70600551D+00
> -0.20032230D+01
> 0.16549840D+01 0.60140000D-01 -0.12548570D+01 0.93443306D+00
> C d ROOS : 4 3 1.4 1.4 1.4
> P.-O. Widmark, P.-A. Malmqvist and B.O. Roos, Theor. Chim. Acta 77
> (1990)291
> 0.19000000D+01 0.66500000D+00 0.23275000D+00 0.81463000D-01
> 0.98731230D-01
> 0.45296608D+00 0.43624570D+00 0.27192502D+00 -0.14550130D+00
> -0.50768090D+00
> -0.10156300D+00 0.92519220D+00 0.56376833D+00 0.43125921D+00
> -0.12779980D+01
> 0.83542052D+00
> C f ROOS : 3 2 1.3 1.3
> P.-O. Widmark, P.-A. Malmqvist and B.O. Roos, Theor. Chim. Acta 77
> (1990)291
> 0.12500000D+01 0.50000000D+00 0.20000000D+00 0.31136503D+00
> 0.51596730D+00
> 0.37742313D+00 -0.50413800D+00 -0.43737190D+00 0.10147246D+01
>
>
> Thanks,
>
> Will
> ****************************
> William W. Shum
> Miller Research Group
> Department of Chemistry
> University of Utah
> 315 S 1400 E HEB 2128
> Salt Lake City, UT 84112
> Phone: (801) 581-4229
> Fax: (801) 581-8433
> e-mail: shumwl at chem.utah.edu
> ****************************
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