[molpro-user] Reducing time calculation

Joumana Assaf joumana.assaf at yahoo.com
Wed Dec 6 10:41:13 CET 2017

Hi dears
 I run an ic-mrci calculation on a single computer where I installed the version 2012 (serial 2; Molpro for a single designated Mac or linux workstation, non-commercial use, parallel execution). 

The problem is that the calculation for one internuclear distance (r) takes a long time.
1) if I change the Processor of my computer (Memory: 39,3 GiB) from (Intel Xeon E5-2620; cache: 15MB; Frequency: 2 GHz; Core: 6 )  to  (i7-5960X; Cache: 20MB; Frequency: 3GHz up to 3.5GHz; Core: 8)
 Will my  license for Molpro  be affected? e.g. my Molpro installation could be altered?

2) If I do the previous change, will the time calculation for mrci decrease significantly ? knowing that 7 electrons are excited for this method with 17 correlated electrons. 
Thank you in advance .

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