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Hi, <br><br>
I am trying to use a basis set which is not available in molpro basis
library.<br><br>
I was able to convert it (to Molpro format) as follow:<br><br>
C s ANO-DK3 : 12 2 ? ?<br>
T. Tsuchiya, M. Abe, T. Nakajima,K. Hirao, J. Chem. Phys., 115, 4463
(2001)<br>
4.5124820D+04 6.1961920D+03 1.3782820D+03
3.8407490D+02 1.2253810D+02<br>
4.3028190D+01 1.6267920D+01 6.4817410D+00
2.6444920D+00 7.3803660D-01<br>
2.9059560D-01 1.1263710D-01 0.0001294D+00
-0.0006718D+00 0.0031441D+00<br>
0.0129638D+00 0.0459682D+00 0.1335709D+00
0.2937170D+00 0.4118032D+00<br>
0.2389097D+00 0.0180750D+00 -0.0039175D+00
0.0012194D+00 -0.0000276D+00<br>
-0.0001438D+00 -0.0006692D+00 -0.0028043D+00 -0.0099760D+00
-0.0307888D+00<br>
-0.0731027D+00 -0.1404628D+00 -0.1281762D+00
0.2734604D+00 0.5831421D+00<br>
0.2880620D+00<br>
C p ANO-DK3 : 8 1 ?<br>
T. Tsuchiya, M. Abe, T. Nakajima,K. Hirao, J. Chem. Phys., 115, 4463
(2001)<br>
2.4525670D+05 5.8932910D+01 1.3755350D+01
4.2164940D+00 1.4937720D+00<br>
5.6387880D-01 2.1711960D-01 8.0478260D-02
0.0000000D+00 0.0022559D+00<br>
0.0164414D+00 0.0692941D+00 0.2050245D+00
0.3783243D+00 0.4103445D+00<br>
0.1616921D+00<br><br>
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.<br><br>
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" ?<br><br>
<br><br>
C s ROOS : 14 6 1.14 1.14 1.14 1.14 1.14 1.14<br>
P.-O. Widmark, P.-A. Malmqvist and B.O. Roos, Theor. Chim. Acta
77(1990)291<br>
0.50557501D+05 0.75247856D+04 0.16943276D+04
0.47282279D+03 0.15171075D+03<br>
0.53918746D+02 0.20659311D+02 0.83839760D+01
0.35770150D+01 0.15471180D+01<br>
0.61301300D+00 0.24606800D+00 0.99087000D-01
0.34680000D-01 0.55270000D-04<br>
0.43433000D-03 0.23158800D-02 0.98729200D-02
0.35219490D-01 0.10419375D+00<br>
0.24127411D+00 0.38401741D+00 0.30823714D+00
0.68305540D-01 0.77821000D-03<br>
0.99049000D-03 -0.89300000D-04 0.47140000D-04
-0.12000000D-04 -0.94000000D-04<br>
-0.50280000D-03 -0.21476000D-02 -0.77942000D-02 -0.23763400D-01
-0.60023500D-01<br>
-0.11539850D+00 -0.15390090D+00 -0.14594600D-01
0.38958492D+00 0.53972907D+00<br>
0.18840601D+00 0.25857530D-01 0.11850000D-04
0.92710000D-04 0.49893000D-03<br>
0.21180000D-02 0.77783900D-02 0.23632820D-01
0.61630570D-01 0.11896802D+00<br>
0.18806208D+00 -0.54030400D-01 -0.98141370D+00
-0.10967580D+00 0.88473559D+00<br>
0.29649833D+00 -0.15600000D-04 -0.11400000D-03 -0.67310000D-03
-0.25323000D-02<br>
-0.10900300D-01 -0.27780700D-01 -0.95871300D-01 -0.12478060D+00
-0.39324600D+00<br>
0.67960039D+00 0.11978690D+01 -0.18979520D+01
-0.44614000D-02 0.10142148D+01<br>
0.17400000D-04 0.12323000D-03 0.76340000D-03
0.27003100D-02 0.12678000D-01<br>
0.30286650D-01 0.12014642D+00 0.12427731D+00
0.55304311D+00 -0.16604970D+01<br>
0.21977066D+00 0.26568329D+01 -0.35965560D+01
0.18521129D+01 -0.26400000D-04<br>
-0.23040000D-03 -0.10505000D-02 -0.55835000D-02 -0.16183000D-01
-0.75016800D-01<br>
-0.14314100D+00 -0.46572560D+00 -0.28302820D+00
0.36186451D+01 -0.60779810D+01<br>
0.59472498D+01 -0.36826120D+01 0.11778905D+01<br>
C p ROOS : 9 5 1.9 1.9 1.9 1.9 1.9<br>
P.-O. Widmark, P.-A. Malmqvist and B.O. Roos, Theor. Chim. Acta
77(1990)291<br>
0.83333155D+02 0.19557611D+02 0.60803650D+01
0.21793170D+01 0.86515000D+00<br>
0.36194400D+00 0.15474000D+00 0.65429000D-01
0.22900000D-01 0.12240600D-02<br>
0.94389400D-02 0.41774410D-01 0.13183304D+00
0.27891188D+00 0.36686633D+00<br>
0.27905913D+00 0.13804807D+00 0.34194950D-01
-0.11444000D-02 -0.89796000D-02<br>
-0.37845600D-01 -0.12927080D+00 -0.37840220D+00
-0.26921370D+00 0.29175424D+00<br>
0.54366980D+00 0.26283081D+00 0.14669400D-02
0.14455320D-01 0.46637310D-01<br>
0.23665375D+00 0.60887342D+00 -0.39177930D+00
-0.87002290D+00 0.42005046D+00<br>
0.57994967D+00 -0.37213000D-02 -0.37984400D-01 -0.16980420D+00
-0.81141520D+00<br>
0.24217302D+00 0.13030673D+01 -0.12001420D+01
-0.90545200D-01 0.56980090D+00<br>
0.71544300D-02 0.36462780D-01 0.40106973D+00
0.70600551D+00 -0.20032230D+01<br>
0.16549840D+01 0.60140000D-01 -0.12548570D+01
0.93443306D+00<br>
C d ROOS : 4 3 1.4 1.4 1.4<br>
P.-O. Widmark, P.-A. Malmqvist and B.O. Roos, Theor. Chim. Acta
77(1990)291<br>
0.19000000D+01 0.66500000D+00 0.23275000D+00
0.81463000D-01 0.98731230D-01<br>
0.45296608D+00 0.43624570D+00 0.27192502D+00
-0.14550130D+00 -0.50768090D+00<br>
-0.10156300D+00 0.92519220D+00 0.56376833D+00
0.43125921D+00 -0.12779980D+01<br>
0.83542052D+00<br>
C f ROOS : 3 2 1.3 1.3<br>
P.-O. Widmark, P.-A. Malmqvist and B.O. Roos, Theor. Chim. Acta
77(1990)291<br>
0.12500000D+01 0.50000000D+00 0.20000000D+00
0.31136503D+00 0.51596730D+00<br>
0.37742313D+00 -0.50413800D+00 -0.43737190D+00
0.10147246D+01<br><br>
<br>
Thanks,<br><br>
Will<br>
<x-sigsep><p></x-sigsep>
<font face="Courier New, Courier">****************************<br>
William W. Shum <br>
Miller Research Group <br>
Department of Chemistry <br>
University of Utah <br>
315 S 1400 E HEB 2128 <br>
Salt Lake City, UT 84112 <br>
Phone: (801) 581-4229 <br>
Fax: (801) 581-8433<br>
e-mail: shumwl@chem.utah.edu<br>
****************************</font> </body>
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