<HTML><BODY style="word-wrap: break-word; -khtml-nbsp-mode: space; -khtml-line-break: after-white-space; ">Will,<DIV><BR class="khtml-block-placeholder"></DIV><DIV>the numbers in the first line indicate: # primitives, # contractions, and then the contraction specifications, e.g.,</DIV><DIV>1.12 would mean contract primitives 1 through 12. 12 contraction coefficients would have to directly follow</DIV><DIV>your 12 primitives. From the number of entries below, I would guess your first line should be:</DIV><DIV><BR class="khtml-block-placeholder"></DIV><DIV>C s ANO-DK3: 12 2 1.12 1.12</DIV><DIV><BR class="khtml-block-placeholder"></DIV><DIV>and then the p functions would be defined as:</DIV><DIV><BR class="khtml-block-placeholder"></DIV><DIV>C p ANO-DK3: 8 1 1.8</DIV><DIV><BR class="khtml-block-placeholder"></DIV><DIV><BR class="khtml-block-placeholder"></DIV><DIV>You'll probably want to uncontract some functions too....</DIV><DIV><BR class="khtml-block-placeholder"></DIV><DIV>hope this helps,</DIV><DIV><BR class="khtml-block-placeholder"></DIV><DIV>-Kirk</DIV><DIV><BR><DIV><DIV>On Aug 25, 2006, at 1:48 PM, William W. Shum wrote:</DIV><BR class="Apple-interchange-newline"><BLOCKQUOTE type="cite"> 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> <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: <A href="mailto:shumwl@chem.utah.edu">shumwl@chem.utah.edu</A><BR> ****************************</FONT> </P></X-SIGSEP></BLOCKQUOTE></DIV><BR></DIV></BODY></HTML>