[molpro-user] Assistance saving CI vectors for later use

Laura McKemmish laura.mckemmish at gmail.com
Thu Nov 26 20:58:36 CET 2015


I am looking to produce MRCI wavefunctions from separate calculations for different electronic states, then use them in a latter combination (e.g. to find transition moments using the biorth command etc). 

Looking at the manual and previous questions, there seems to may be two ways I can do this: 
(1) Use the Molpro binary files or 
(2) Use the Matrop to print out the MRCI vectors, then read them in later (not sure if this file size is prohibitive). 

I have made both of these options work sometimes for saving CASSCF orbitals, and the first work sporadically for saving MRCI wave functions. I am happy with the second option (human-readable file) for the CASSCF orbitals as it seems to be reliable and is quite portable. I am running into a lot of difficulties storing binary files in one job, then reusing them in another job. It sometimes works (when I do things in one order) but not other times (when I do something slightly different, though I am not sure what has made the difference). If I transport the same *.wfu file between multiple jobs, when do my records get overwritten? 

Any advice on the above would be very much appreciated. Also, any way to get information about what records are stored in a particular binary file would be great to know. Should I be storing orbitals and/or CI wave functions in certain records (e.g. 3001.2?)

Thanks very much for any assistance/ advice with this. 

Kind Regards

More information about the Molpro-user mailing list