Hi, I managed to get molpro 2002 to compile and link with the Itanium2 MKL6 libs using efc v7.1 on a quad proc itanium box (thanks to all the help from other users :) ), but molpro fails when it trys to evaluate the integrals at the start of a calculation with the following error message...
NUCLEAR REPULSION ENERGY 58.87341966 ? Error ? failure in dsyev ? The problem occurs in diag2 ERROR EXIT CURRENT STACK: MAIN Looking in the source code, I found a comment in src/util/util.f near to where the write statement for the above error is situated stating C Some vendor LAPACK libraries (e.g., on NEC) fail in DSYEV, even C though only the lower triangular part of the matrix is needed. Any info on a possible fix would be helpful. Thanks in advance, James. --- James A.J. Fitzpatrick Laser Chemistry and Dynamics Group School of Chemistry, Cantock's Close, Bristol BS8 1TS, UK. Telephone (Office) : +44 117 928 9938, Telephone (Lab) : +44 117 928 8187 Fax : +44 117 925 0612 E-mail : [EMAIL PROTECTED] Web : http://www.chm.bris.ac.uk/~chjajf
