Molpro: conical intersection search

[Matthew E. Cremeens]

Hello,

I thought that I would mention the solution to my problem so that some 
other beginner does not fall prey to the same mistake.  I was inadvertently 
running the program in the 'background' through a queue set up.  If I run 
the job entirely through the queue, then I avoid the problem altogether.  I 
feel compelled to comment that I am quite delighted with the speed and 
efficiency of Molpro.

Best of wishes, Matt

At 12:37 PM 10/17/02 -0400, you wrote:
>Hello!
>
>I need help with implementing a search for a conical intersection.  I am 
>have trouble applying the example from the user's manual, lih2_D0D1.com, 
>to my system.  The calculation does not seem to start a second loop and I 
>am not readily detecting the problem.  I  would greatly appreciate if any 
>body could take a moment to look at my input.
>
>Thank you very much for your time.  Matt
>
>Below is where the calculation seems to stop in that nothing gets written 
>to the log or out file for many hours.
>
>  *** Long output written to logfile /usr/matt/molpro/conical_cas8_opt.log ***
>
>
>  Entering BMAT geometry-optimization
>
>  Rational Function Geometry Optimization
>
>Below is the input.
>
>*** Cyclopropylidene- CASSCF(8,8) search for a Conical Intersection
>                    !geom= ring opening TS at CASSCF(8,8)/6-31G*
>gprint,basis
>gprint,orbitals
>gprint,orbitals=24 !C7H6(7*6+6*1=48e-'s)
>
>geomtyp=xyz
>geometry
>   13
>   cyclopropylidene CAS (8,8) TS
>C       1.342641        0.258753        0.047381
>C       1.817933        -0.755535       0.952996
>C       1.130405        -1.521801       -0.046884
>C       -0.342529       -1.578292       -0.255862
>C       -0.986052       -0.403695       -0.304852
>C       -0.043030       0.710103        -0.268184
>C       -0.336282       2.002118        -0.501311
>H       2.125952        0.918420        -0.295194
>H       1.713279        -2.308094       -0.504455
>H       -0.810640       -2.544188       -0.293146
>H       -2.049728       -0.274263       -0.365651
>H       -1.345401       2.313608        -0.701213
>H       0.418561        2.766816        -0.489174
>end
>
>memory,96,m
>cartesian
>basis=6-31G(d)
>
>maxstep=100
>do i=1,maxstep
>If(I.eq.1) then
>int,cart
>pri,2
>hf
>wf,48,1,0
>hf
>else
>int,cart
>end if
>casscf
>core,0
>closed,20
>occ,28
>rotate,20.1,21.1,0
>rotate,29.1,28.1,0
>wf,48,1,0
>state,2
>CPMCSCF,NACM,1.1,2.1,accu=1.0d-8,record=5100.1
>CPMCSCF,GRAD,1.1,spin=0,accu=1.0d-8,record=5101.1
>CPMCSCF,GRAD,2.1,spin=0,accu=1.0d-8,record=5102.1
>orbprint,24
>NATORB,6666,ci,,,0
>
>Force
>SAMC,5100.1
>CONICAL,6100.1
>
>Force
>SAMC,5101.1
>CONICAL,6100.1
>
>Force
>SAMC,5102.1
>CONICAL,6100.1
>
>opt
>STEP,0.15,0.2,2
>COORD,bmat
>UPDATE,bfgs=5
>
>if(optconv.lt.1.d-7) exit
>
>enddo
>
>put,molden,conical_cas8_opt.molden