Dear Molpro users,<br><br>Does anybody know how to restart an IRC job? In other words, if I get some convergence problem (like '? Error ? No convergence ? The problem occurs in rhfpro ') in an optimization step of IRC, can I restart my IRC from where it stuck?<br>
<br>Here is an example:<br><br>*** INPUT (part of it)<br> basis=aug-cc-pV(T+d)Z<br> rhf,maxdis=50,maxit=100;<br> rccsd(t),maxit=70,thrden=1.d-6,thrvar=1.d-10;<br> {optg,root=2,method=qsd,maxit=100,saveact=TS3,rewind;print,history}<br>
{optg,method=qsdpath,dir=+1,numhess=1,hesscentral,maxit=100,saveact=TS3_IRC;print,history}<br>****<br><br>*** OUTPUT (part of it)<br><br> PROGRAM * OPT (Geometry optimization) Authors: F. Eckert and H.-J. Werner<br><br>
Geometry optimization using default procedure for command RCCSD(T)<br><br> Geometry written to block 1 of record 700<br><br> Optimized active variables along the reaction path will be saved in file ts3_irc.act<br><br> Numerically approximating hessian using central energy differences<br>
<br> Task list generated. Total number of displacements: 42<br>(...)<br><br> Numerical RCCSD(T) hessian completed. CPU-time: 58207.17 sec, Elapsed: 59983.65 sec<br><br> RCCSD(T) hessian saved to record 5301.2<br><br>
Combined Powell-Murtagh-Sargent Update of Hessian<br><br> Quadratic Steepest Descent - Reaction Path Following using exact Hessian<br><br> Hessian eigenvalues: -0.720210 0.045186 0.086122 0.220480 0.252733 0.333235<br>
<br> QSDPATH1: Starting at a critical point. Gradient norm= 0.44D-04 Stepping along the transition vector, idir = 1<br><br> Optimization point 1<br><br> Variable Last Current Next Gradient Hessian<br>
<br> E(RCCSD(T)) / Hartree 0.00000000 -548.40580762 0.00000000<br> R1 / ANG 0.00000000 1.68000597 1.67535167 -0.00008214 -0.06944810<br> R2 / ANG 0.00000000 1.58945503 1.59220702 -0.00000047 0.46843406<br>
A / DEGREE 0.00000000 66.05724619 66.95062670 -0.00000006 -0.00013657<br> R3 / ANG 0.00000000 1.35229995 1.35212903 0.00000623 0.88658757<br>
B / DEGREE 0.00000000 102.58308447 102.51347761 0.00000002 0.00006953<br> G / DEGREE 0.00000000 90.11384708 90.00488570 0.00000005 0.00002365<br> Convergence: 1.00000000 (line search) 0.01878095 0.00004385 (total)<br>
<br> Numerically approximating hessian using central energy differences<br><br> Task list generated. Total number of displacements: 42<br><br>(...)<br><br> Numerical RCCSD(T) hessian completed. CPU-time: 58106.44 sec, Elapsed: 59815.04 sec<br>
<br> RCCSD(T) hessian saved to record 5301.2<br><br> Hessian eigenvalues: -0.603756 0.044188 0.077717 0.215977 0.252942 0.332157<br><br> Performing a regular QSD step. Stepsize = 0.135181 Curvature = .14652D+01<br>
Optimization point 2<br><br> Variable Last Current Next Gradient Hessian<br><br> E(RCCSD(T)) / Hartree -548.40580762 -548.40592241 0.00000000<br>
R1 / ANG 1.68000597 1.67535167 1.63672546 0.01118126 -0.06876999<br> R2 / ANG 1.58945503 1.59220702 1.61238313 -0.00547148 0.53891992<br>
A / DEGREE 66.05724619 66.95062670 73.54907404 -0.00015855 -0.00010933<br> R3 / ANG 1.35229995 1.35212903 1.35084905 0.00036726 0.88529322<br>
B / DEGREE 102.58308447 102.51347761 101.91805140 0.00001545 0.00006969<br> G / DEGREE 90.11384708 90.00488570 89.25817619 0.00001837 0.00002126<br> Convergence: 0.00000000 (line search) 0.14257717 0.01130670 (total)<br>
<br> Numerically approximating hessian using central energy differences<br><br> Task list generated. Total number of displacements: 42<br>(...)<br><br> Numerical RCCSD(T) hessian completed. CPU-time: 50556.55 sec, Elapsed: 52471.89 sec<br>
<br> RCCSD(T) hessian saved to record 5301.2<br><br> Hessian eigenvalues: -0.132078 0.038530 0.146748 0.203447 0.251917 0.334504<br><br> Performing a regular QSD step. Stepsize = 0.108723 Curvature = .35494D+01<br>
<br> Optimization point 3<br><br> Variable Last Current Next Gradient Hessian<br><br> E(RCCSD(T)) / Hartree -548.40592241 -548.40943457 0.00000000<br> R1 / ANG 1.67535167 1.63672546 1.58902162 0.04235023 0.24875090<br>
R2 / ANG 1.59220702 1.61238313 1.61361588 0.00201373 0.84044207<br> A / DEGREE 66.95062670 73.54907404 78.25132174 -0.00033263 0.00000493<br>
R3 / ANG 1.35212903 1.35084905 1.35035885 0.00052066 0.88601265<br> B / DEGREE 102.51347761 101.91805140 100.67110349 0.00011472 0.00007094<br>
G / DEGREE 90.00488570 89.25817619 88.29840320 0.00006811 0.00001246<br> Convergence: 0.00000000 (line search) 0.12498993 0.03041555 (total)<br> ? Error<br>
? No convergence<br> ? The problem occurs in rhfpro<br>****<br><br>I will appreciate very much any help.<br><br>Best regards,<br><br>Gabriel<br>