Molcas Forum

cymantren

Member

Registered: 2017-09-18

Posts: 37

H3-optimization

Hello everybody,

I try to do a simple optimization of H3-dublet,but it fails. The  group = C1.
How can I improve the calculation, that means give the MO's as an input to the following calculation.
The input was once prepared by Gabedit.

>>> EXPORT MOLCAS_MAXITER = 150

>>> DO WHILE

  &GATEWAY
  coord=H3_test_dubl.Opt.xyz
  basis=6-31G**
  group=C1

  &SEWARD
  Title=H3-dubl.
  End of input

  &SCF
  Title=H3 dubl.
  UHF
   charge=0
  ZSpin=1
  End of input

  &ALASKA
  End Of Input

  &SLAPAF
  End Of Input

>>> END DO

&GRID_IT
ALL
End of input

The calculation sops with:

       +----------------------------------+----------------------------------+
       +    Cartesian Displacements       +    Gradient in internals         +
       +  Value      Threshold Converged? +  Value      Threshold Converged? +
 +-----+----------------------------------+----------------------------------+
 + RMS + 1.0289E-01  1.2000E-03     No    + 1.3225E-01  3.0000E-04     No    +
 +-----+----------------------------------+----------------------------------+
 + Max + 1.4539E-01  1.8000E-03     No    + 1.1926E-01  4.5000E-04     No    +
 +-----+----------------------------------+----------------------------------+

 Convergence not reached yet!

.......

Any kind of help would be appreciated.

kindly regards

Alfred

cymantren

Member

Registered: 2017-09-18

Posts: 37

Re: H3-optimization

Happy new year to all of you !

Regarding to the optimization problem I was able to solve partially for myself.
It was neccessary to change the input and then it worked.
However my main question remains, how I can adjust the calculation according to former optimizations, eg. read MO's in.
How is it possible to use results of a former optimization,to  improve the outcome ?

>>> EXPORT MOLCAS_MAXITER=150
 &GATEWAY
  coord=H3_test_new_1.xyz
  basis=6-31G**

>>> Do While

 &SEWARD
Title=optvib-H3-quart

 &SCF
Title=optvib H3 quart.
UHF; charge=0
ZSpin=3
End of input
 &ALASKA; &SLAPAF 
End Of Input

>>> End Do

 &McKinley

 &GRID_IT
ALL

The outcome is:

 +----------------------------------+----------------------------------+
       +    Cartesian Displacements       +    Gradient in internals         +
       +  Value      Threshold Converged? +  Value      Threshold Converged? +
 +-----+----------------------------------+----------------------------------+
 + RMS + 1.2634E-03  1.2000E-03     No    + 6.5648E-06  3.0000E-04     Yes   +
 +-----+----------------------------------+----------------------------------+
 + Max + 1.2657E-03  1.8000E-03     No    + 3.7902E-06  4.5000E-04     Yes   +
 +-----+----------------------------------+----------------------------------+

 No convergence after max iterations

Any kind of suggestions are appreciated !

best greetings

Alfred