Date

News

14-Jan-2010

MOLPRO - version 2009.1 patched 2

MOLPRO version 2009.1 has now been patched up to patch level 28. Access is still via the $CHEM/runmolpro2009 command. For more information, please read the man page by typing: man runmolpro2009

Please contact Helen Tsui (helen.tsui@imperial.ac.uk) if there are any problems at all.

22-Dec-2009

MOLCAS - version 7.4 now available

MOLCAS 7.4 is now available on Magellan. Access is via the $CHEM/runmolcas74 command. This version runs in serial and in parallel. For details and examples on how to use MOLCAS 7.4, please see the man page by typing: man runmolcas74

The previous version MOLCAS 7.0 is still available and can be accessed using the $CHEM/runmolcas70 command. Please note that MOLCAS 6.4 is still the default version and can be accessed using the $CHEM/runmolcas command.

17-Dec-2009

DL_POLY_3 - version 3.10 patched 1

Following the recent mailshot (63) on the DL_POLY mailing list (17 December 2009), DL_POLY 3.10 has now been modified to include the latest bugs fixes on Magellan. Access is still via the $CHEM/rundlpoly310 runscript.

17-Dec-2009

DL_POLY_2 - version 2.20 patched 5

Following the recent mailshot (63) on the DL_POLY mailing list (17 December 2009), DL_POLY 2.20 has now been modified to include the latest bugs fixes on Magellan. Access is still via the $CHEM/rundlpoly220 runscript.

4-Nov-2009

TURBOMOLE - version 6.1 now available

TURBOMOLE 6.1 is now available on Magellan. Access is via the $CHEM/runturbo61 command. This version runs in serial and in parallel. For details and examples on how to use TURBOMOLE 6.1, please see the man page by typing: man runturbo61

Please note that TURBOMOLE 5.9.1 is still the default version and can be accessed using the $CHEM/runturbo command, and versions 6.0.1 and 5.10 can be accessed using the $CHEM/runturbo601 and $CHEM/runturbo510 commands.