Re: Alter error in RASSCF


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Posted by Mariusz Radon on March 16, 2006 at 11:36:10:

In Reply to: Alter error in RASSCF posted by Mingwei Wang on June 18, 2005 at 16:23:17:

: Hello everyone,
: Using the keyword "ALTER" in a RASSCF calculation I want to change the ordering of MO in the former SCF output. But the following error occurs:
: READIN: Unrecognized command:ALTE
: --- Stop Module: rasscf at Sat Jun 18 07:16:32 CST 2005 /rc= 16 ---
: Non-zero return code - check program input.
: --- Stop Module: automolcas at Sat Jun 18 07:16:33 CST 2005 /rc=16 ---
: why?

Apparently your version of MOLCAS doesn't support this keyword. AFAIK it's been supported from v 6. You can reorder orbitals editing "TYPE INDEX" section of RASORB/SCFORB. Lots of writing:( but nothing complicated.

Mariusz


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