> Sent: 28 June 2003 20:32 > To: [EMAIL PROTECTED] > Subject: Can molpro write out normalized orbital coefficients? > > Is there a way to get from molpro natural orbital coefficients with a > separate value for each primitive, with that primitive's > normalization factor and contraction coefficient multiplied in? > (i.e. rather than one number per contracted basis function, I want N > different numbers with the contraction coefficients and all the > factors of (pi/alpha)^(3/4) (for 1s) etc. multiplied in.
The simple answer is 'no'. But it would be straightforward to write something to process the output resulting from Put,molden,file which gives both the basis set and the orbitals in a reasonably obvious format. Peter -- Prof. Peter J. Knowles Email [EMAIL PROTECTED] Phone +44-121-414-7472 Fax +44-121-414-7471 School of Chemical Sciences, University of Birmingham, Birmingham, B15 2TT, UK WWW http://www.tc.bham.ac.uk/~peterk/
