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New semidirect MP2 properties/gradient code was developed to speed up MP2 gradient and related jobs , to seriously reduce memory demands and to allow efficient parallel execution . ... New code is triggered on by the presence of METHOD=1 keyword in $MP2 group and its behavior is further controlled by either $MP2 GRDMET=1 $END or $MP2 GRDMET=2 $END (the default) switch. ... Below is the recommended part of the input file to be used with the new MP2 gradient code: . ... PC GAMESS/Firefly' NBO code . ...
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... The common results (Ariel Yoshkar-Ola) will be published later · Pocherevin Roman (Lomonosov Moscow State University , Russia ) 788 points · Tugova Ekaterina (Lomonosov Moscow State University , Russia ) 788 points · Briukhova Natalia (Lomonosov Moscow State University , Russia ) 742 points · Krasilnikov Aleksandr (Chelyabinsk State University , Russia ) 645 I. Cuza University, Romania) 253 points · Coman Florin-Alexandru (Al. ...
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