[molpro-user] IRC restart

[Gabriel Freitas]

Dear Molpro users,

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?

Here is an example:

*** INPUT (part of it)
 basis=aug-cc-pV(T+d)Z
 rhf,maxdis=50,maxit=100;
 rccsd(t),maxit=70,thrden=1.d-6,thrvar=1.d-10;
 {optg,root=2,method=qsd,maxit=100,saveact=TS3,rewind;print,history}
 {optg,method=qsdpath,dir=+1,numhess=1,hesscentral,maxit=100,saveact=TS3_IRC;print,history}
****

*** OUTPUT (part of it)

 PROGRAM * OPT (Geometry optimization)     Authors: F. Eckert and H.-J.
Werner

 Geometry optimization using default procedure for command RCCSD(T)

 Geometry written to block  1 of record 700

 Optimized active variables along the reaction path will be saved in file
ts3_irc.act

 Numerically approximating hessian using central energy differences

 Task list generated. Total number of displacements:     42
(...)

 Numerical RCCSD(T) hessian completed. CPU-time: 58207.17 sec, Elapsed:
59983.65 sec

 RCCSD(T) hessian saved to record  5301.2

 Combined Powell-Murtagh-Sargent Update of Hessian

 Quadratic Steepest Descent -  Reaction Path Following using exact Hessian

 Hessian eigenvalues:    -0.720210  0.045186  0.086122  0.220480  0.252733
0.333235

 QSDPATH1: Starting at a critical point. Gradient norm=  0.44D-04  Stepping
along the transition vector, idir =   1

 Optimization point 1

 Variable                                        Last           Current
           Next              Gradient           Hessian

 E(RCCSD(T)) / Hartree       0.00000000  -548.40580762     0.00000000
 R1 / ANG                             0.00000000     1.68000597
1.67535167    -0.00008214    -0.06944810
 R2 / ANG                             0.00000000     1.58945503
1.59220702    -0.00000047     0.46843406
 A / DEGREE                       0.00000000    66.05724619
66.95062670    -0.00000006    -0.00013657
 R3 / ANG                            0.00000000     1.35229995
1.35212903     0.00000623     0.88658757
 B / DEGREE                       0.00000000   102.58308447
102.51347761     0.00000002     0.00006953
 G / DEGREE                      0.00000000    90.11384708
90.00488570     0.00000005     0.00002365
 Convergence:                     1.00000000  (line search)
0.01878095     0.00004385  (total)

 Numerically approximating hessian using central energy differences

 Task list generated. Total number of displacements:     42

(...)

 Numerical RCCSD(T) hessian completed. CPU-time: 58106.44 sec, Elapsed:
59815.04 sec

 RCCSD(T) hessian saved to record  5301.2

 Hessian eigenvalues:    -0.603756  0.044188  0.077717  0.215977  0.252942
0.332157

 Performing a regular QSD step. Stepsize =  0.135181    Curvature =
.14652D+01
Optimization point 2

 Variable                                      Last           Current
Next           Gradient       Hessian

 E(RCCSD(T)) / Hartree    -548.40580762  -548.40592241     0.00000000
 R1 / ANG                               1.68000597     1.67535167
1.63672546     0.01118126    -0.06876999
 R2 / ANG                               1.58945503     1.59220702
1.61238313    -0.00547148     0.53891992
 A / DEGREE                       66.05724619    66.95062670
73.54907404    -0.00015855    -0.00010933
 R3 / ANG                              1.35229995     1.35212903
1.35084905     0.00036726     0.88529322
 B / DEGREE                     102.58308447   102.51347761
101.91805140     0.00001545     0.00006969
 G / DEGREE                       90.11384708    90.00488570
89.25817619     0.00001837     0.00002126
 Convergence:                        0.00000000  (line search)
0.14257717     0.01130670  (total)

 Numerically approximating hessian using central energy differences

 Task list generated. Total number of displacements:     42
(...)

 Numerical RCCSD(T) hessian completed. CPU-time: 50556.55 sec, Elapsed:
52471.89 sec

 RCCSD(T) hessian saved to record  5301.2

 Hessian eigenvalues:    -0.132078  0.038530  0.146748  0.203447  0.251917
0.334504

 Performing a regular QSD step. Stepsize =  0.108723    Curvature =
.35494D+01

 Optimization point 3

 Variable                      Last           Current        Next
Gradient       Hessian

 E(RCCSD(T)) / Hartree    -548.40592241  -548.40943457     0.00000000
 R1 / ANG                               1.67535167     1.63672546
1.58902162      0.04235023     0.24875090
 R2 / ANG                               1.59220702     1.61238313
1.61361588      0.00201373     0.84044207
 A / DEGREE                       66.95062670    73.54907404
78.25132174    -0.00033263     0.00000493
 R3 / ANG                              1.35212903     1.35084905
1.35035885       0.00052066     0.88601265
 B / DEGREE                     102.51347761   101.91805140
100.67110349     0.00011472     0.00007094
 G / DEGREE                       90.00488570    89.25817619
88.29840320     0.00006811     0.00001246
 Convergence:                        0.00000000  (line search)
0.12498993     0.03041555  (total)
 ? Error
 ? No convergence
 ? The problem occurs in rhfpro
****

I will appreciate very much any help.

Best regards,

Gabriel
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