Thanks to everyone who responded to my general headache with Itanium2 and Molpro. After some fiddling and tweaking in the right places Molpro compiles and links. All of the test jobs run perfectly, except h2o_cfopt_rhf.test which fails with the following error message in the RHF-SCF calculation after the geometry optimisation
ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS CPU(IT) CPU(TOT)
1 0.000D+00 0.000D+00????????????????????????????????? 0.000000 0.000000 -1.622565 0 0.2 0.2 diag
? Error ? failure in dsyev ? The problem occurs in diag2
ERROR EXIT CURRENT STACK: MAIN
I am not sure if this is a bug, or some of the source has been optimised when it shouldn't of been. Any ideas or input welcomed.
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
