Лаборатория изучения механизмов органических реакций

gms-scan

Usage: gms-scan first,last,N file.inp

Relaxed scan for GAMESS.

first,last - the first and the last FVALUE in $ZMAT group
  N - number of points, step=(last-first)/(N-1)

Scan coordinate is given by IFZMAT(1) in $ZMAT group