MOLPRO

42 GEOMETRY OPTIMIZATION (OPTG) 323
RS-P
NOHW
PRBM
RTHR,Thra,Thrb,Thrt
MODE,index
FIND
GNRM,thr
MEP-
NMEP,npoints
Activate RS-P-RFO as default for transition state search; default is
RS-I-RFO;
Use unweighted internal coordinates;
Print B-matrix;
Thresholds for redundant coordinate selection for bonds, bends and
torsions, respectively. Default 0.2, 0.2, 0.2
Hessian vector index for mode following when calculating transition
states.
Enable unconstrained optimization for constrained cases, when looking
for transition states (see MOLCAS manual).
Threshold for FIND, default 0.2 (see MOLCAS manual).
Perform minimum energy path (MEP) search.
Number of MEP points to find in MEP calculation.
For more information, please consult the MOLCAS manual.
42.4 Examples
42.4.1 Simple HF optimization using Z-matrix
***, 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
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}
!Z-matrix input
hf
optg,saveact=’allene.act’,savexyz=’allene.xyz’ !default optimization using model hessian.
!Save optimized variables in file allene.act
!Save optimized geometry in xyz style in in fil
http://www.molpro.net/info/current/examples/allene_optscf.com