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Re^2: How to restart the SCF calculation? Input file example and command line example

Solntsev Pasha
solntsev@univ.kiev.ua


On Thu Feb 4 '10 1:45am, sanya wrote
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>Just copy $VEC group from the PUNCH file of the previous run to the end of your new input file (it may be rather large!).

or write script (using any UNIX-like shell) and use "datagam" program.

$ datagam -i VEC -1 PUNCH_FILE
$ cat VEC.last >> INPUTFILE

You just need to know number of the orbitals and put them into $guess field manually.

Best, Pavel.


>On Wed Feb 3 '10 7:09pm, Patrick SK Pang wrote
>----------------------------------------------
>>Dear all,

>>Based on the manual, GUESS=MOREAD is used for restarting the SCF calculation. However, no examples for input files and command line are available. Could anyone give me suggestions?

>>Regards,

>>Patrick


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