Trouble in reinstalling molpro2000.1

Dave Moore dtmoore at
Wed Aug 8 12:49:03 BST 2001

Hash: SHA1

	I had the same problem .. basically it is because the free GNU
compiler (g77) has only limited support for FORTRAN 90, and from what
I can tell by their mission statement (, there are no
plans to expand f90 support in g77, or to release g90.  
	In the short term, you can fix the specific problem you mentioned by
simply removing the appropriate patch (something like dft_grad_sym2).
 The way to do this is to type "patch/<patchname>/revert", where
<patchname> is dft_grad_sym2 (or whatever the correct name is).
	In the long term, we are making plans to switch to the Portland
Group ( FORTRAN compiler suite (~ 300 dollars), which
has full support for both F77 & F90.  You can download a trial
version (good for 15 days) from their website ... I have done this
and it compiles MOLPRO just fine, however the Athlon optimizations
seem to run a bit slower than for g77, as far as I can tell from the
limited benchmarking I have done.
	There are also a couple of free F90-F77 translators out there that
can run as front ends to g77.  I have messed around with one of these
(VASTF90), with limited success ... it looks like a fair amount of
hacking around in the MOLPRO configuration and compilation routines
is required to make this work, and I wouldn't advise it ... things
are really easy to break and really hard to fix in there in my
experience *grin*.  Anyway, these g77 front ends are not officially
supported by MOLPRO either.
	Anyway, that is my two cents, hope it proves helpful for you.

Dave Moore
Chemistry Dept.
Univ. of North Carolina at Chapel Hill

- -----Original Message-----
From: owner-molprouser at
[mailto:owner-molprouser at]On Behalf Of
kinugawa at
Sent: Wednesday, August 08, 2001 2:35 AM
To: molpro-user at
Subject: Trouble in reinstalling molpro2000.1

Dear Experienced users of molpro2000

We got the licence of molpro2000.1 during the last January and
in the first instalation in a Linux machine. Recently we had to 
reinstall molpro2000.1 in the same machine as it was cracked in June.
This time, however, we failed in compliling dftigrad.f. As we checked
the error log, we found a line saying 'Fortran 90 feature at (^) 
unsupported'. The manual says that we can do without Fortran 90. Do
need to use Fortran 90 at now ? 

Best Regard

Tohru Kinugawa
The University of Electro-Communication

Version: PGPfreeware 7.0.3 for non-commercial use <>


More information about the Molpro-user mailing list