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32
247
GEOMETRY OPTIMIZATION
***, Allene geometry optimization using Z-Matrix
memory,1,m
basis=sto-3g
rcc=1.32 ang
rch=1.08 ang
acc=120 degree
Geometry={C1
!Z-matrix input
C2,c1,rcc
Q1,c1,rcc,c2,45
C3,c2,rcc,c1,180,q1,0
h1,c1,rch,c2,acc,q1,0
h2,c1,rch,c2,acc,h1,180
h3,c3,rch,c2,acc,h1,90
h4,c3,rch,c2,acc,h2,90}
hf
optg
!default optimization using model hessian
examples/
allene_optscf.com
Results:
ITER.
ENERGY(OLD)
1 -114.41781970
2 -114.42128294
3 -114.42170099
4 -114.42171728
5 -114.42171910
32.3.2
ENERGY(NEW)
-114.42128294
-114.42170099
-114.42171728
-114.42171910
-114.42171910
DE
-0.00346324
-0.00041806
-0.00001629
-0.00000182
0.00000000
GRADMAX
0.10090139
0.02723890
0.00670578
0.00220625
0.00000895
Allene in natural internal coordinates
***, Allene geometry optimization using natural internal coordinates
memory,1,m
basis=sto-3g
rcc=1.32 ang
rch=1.08 ang
acc=120 degree
Geometry={nosym;
C1;
!Z-matrix input
C2,c1,rcc
Q1,c1,rcc,c2,45
C3,c2,rcc,c1,180,q1,0
h1,c1,rch,c2,acc,q1,0
h2,c1,rch,c2,acc,h1,180
h3,c3,rch,c2,acc,h1,90
h4,c3,rch,c2,acc,h2,90}
hf;
optg
!default optimization using model hessian
coord,bmat
!use natural internal coordinates
Results:
ITER.
ENERGY(OLD)
1 -114.41781970
2 -114.42134430
3 -114.42168324
4 -114.42171906
ENERGY(NEW)
-114.42134430
-114.42168324
-114.42171906
-114.42171910
DE
-0.00352460
-0.00033894
-0.00003582
-0.00000004
GRADMAX
0.06107869
0.00464120
0.00181807
0.00020759
examples/
allene_opt_bmat.com