[molpro-user] MRCC options

Rika Kobayashi Rika.Kobayashi at anu.edu.au
Wed Feb 12 12:25:42 GMT 2014

I have been fielding a couple of MRCC questions from our users this week.
The first regards restarts. Following the molpro manual we are trying:
where mrcc_325 contain all the files from a previous calculation killed in
the middle of the iterations but get
 Former cluster amplitudes are missing!
 The program is unable to restart!

Is this because the former cluster amplitudes are only saved at completion
of a method to be reused for a further method or is it because we have
missed some sort of save amplitude flag? Is it possible to restart from a
truncated job?

The second question concerns p27 of the MRCC manual which states that:
5. Local correlation methods can be run if the pre fix "L" is added
to the corresponding option of the keyword, e.g., as LCCSD,
LCCSD(T), etc. This is equivalent to setting localcc=on.

where the keywords appear to correspond to Table 11 in Section 27.2 of the
molpro manual but the LCCSD keyword isn't in the table and doesn't seem to
be recognised.
Is it possible to run MRCC's local correlation methods in molpro?


Dr Rika Kobayashi

ANU Supercomputer Facility                 phone: (02) 6125 5986
Australian National University                fax: (02) 6125 8199
Canberra, ACT 0200,                             email:
Rika.Kobayashi at anu.edu.au
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