[molpro-user] MCSCF and IRC

[zhendong zhao]

Dear Molpro users,

I am trying to use Molpro to search Trasitional state and do IRC
calculations. I have no extensive experience on Molpro, here is my
naive questions.
1. Does Molpro support MCSCF analytical frequency calculations? It
seems it only support MCSCF numerical frequency calculations.
2. I am trying to use molpro to do TS and IRC calculations at MCSCF
level. I located the TS, and compared it with gamess result, they are
same. but during IRC, after stepping several points  (9 points),  the
calculation died with No convergence. In gamess, the IRC calculations
can run successfully. I am not sure whether the molpro input is not
good? I appreciate your help.

Zhendong

part of input file,

***,Input file generated by gabedit;
Memory,95m;
file,2,loc-mol-opt-ts-irc.wfu,old
file,3,loc-mol-opt-ts-irc.aux,old
Gprint,basis;				! Print basis information 
Gprint,orbital;				! Print orbitals in SCF and MCSCF 

geomtyp=xyz
geometry={ANGSTROM;
15 ! number of atoms 
GeomXYZ
 
}
cartesian;
basis=6-31G(d,p)
{multi;
occ,30;
closed,20;
wf,50,1;
maxit,128;
}
optg,root=2,saveact=ts;
put,molden, multi-ts.molden;
{optg,method=qsdpath,dir=1,numhess=4,hesscentral,saveact=irc_path}

readvar,bcd7_ts.act
{optg,method=qsdpath,dir=-1,numhess=4,hesscentral,saveact=irc_path,append}