For relaxed scans, you should use the RUNTYP=rsurface, and use ifreez in $statpt and PC GAMESS/Firefly-specific extensions in the $surf group. ... Below is the sample for CH3-CH3 molecule. CONTRL RUNTYP=rsurface NZVAR=18 COORD=ZMT mplevl=2 $END $SYSTEM TIMLIM=500 MEMORY=30000000 $END $BASIS GBASIS=tzv ndfunc=1 $END ! To freeze coord # 12 during constrained optimization $statpt opttol=1d-5 nstep=1000 IFREEZ(1)=12 $end ! ... ENERGY COORD1 | ... 0.0048607787 2 ( 3.75000)| ... 0.0048607787 ...

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The Database of Close Binary Systems . ... Team . ... This web-based interactive database is being developed and maintained by a team at the Sternberg Astronomical Institute of the Moscow State University . The project is an on-line extension of our catalogue on "Highly Evolved Close Binary Stars" (volumes I, II) published by Gordon and Breach in 1996. As of September 2009, the database (both the software and the content) is in its development/testing phase. ...

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Астронет | Научная сеть | ГАИШ МГУ | Поиск по МГУ | О проекте | Авторам

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