Gomathi
tgomathi_goms@yahoo.co.in
can anyone help me in explaining this following ifzmat.
Thank you
regards
gomathi
zmat dlc=1 auto=1 ifzmat(1)=3,1,2,6,8 scan=.t. DLCTOL=1D-7 $end
$surf orig1=0 disp1=3 ndisp1=121 reuse=.t. $end
!
! 2D scan
! $zmat dlc=1 auto=1 ifzmat(1)=2,2,3,4, 3,1,2,6,8 scan=.t. DLCTOL=1D-7 $end
! $surf orig1=100 disp1=5 ndisp1=3 orig2=10 disp2=10 ndisp2=12 reuse=.t. $end
O 8.0 0.0374557837 -1.1027096878 -0.3376953819
C 6.0 -0.7964523310 0.1095440073 -0.4758062859
N 7.0 0.1154272554 1.2394362543 -0.2622262147
C 6.0 1.2851496962 0.6560737192 0.3759656047
O 8.0 1.1964117525 -0.7958132340 0.1745293777
C 6.0 -1.9330312967 0.0214472911 0.5314082852
H 1.0 -1.5375980169 -0.0389777264 1.5730971108
H 1.0 -2.5258618719 -0.9004185610 0.3200348483
H 1.0 -2.5919598392 0.9167531937 0.4409660129
H 1.0 -1.1990582309 0.0737050240 -1.5269253078
H 1.0 0.3526816463 1.6713979564 -1.1350298150
H 1.0 1.2501648737 0.8326689594 1.4840207961
H 1.0 2.2629141988 0.9831942031 -0.0617411589