[molpro-user] Building custom basis set

Fri Aug 25 21:48:19 BST 2006

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
****************************  
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://www.molpro.net/pipermail/molpro-user/attachments/20060825/e2c5744e/attachment.html>