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6.8 ciiscmng

This program is a driver to compute the necessary gradients, in order to optimize conical intersections or intersystem crossings. It is not directly called by the user, but instead it is invoked by SLAPAF whenever the appropriate keywords are used.


6.8.1 Description

When the CIOPtimization (see section [*]) for conical intersections (CI) or ISCOptimization (see section [*]) for intersystem crossing (ISC) keywords are used in a SlapAF input, the module CIISCmng is called. CIISCmng will take care of producing the necessary gradients by running the appropriate modules, and then it will restart SlapAF. Four possibilities can arise: CI or ISC search, by analytical or numerical means for producing the gradients. Even if the user has not to care about the way to call CIISCmng, special care has to be taken when writing the inputs, depending on which kind of search is requested. For detailed examples see section [*]. The CIISCmng is designed to work with RASSCF or CASPT2 only. See the example section ([*]) for more details.


6.8.2 Dependencies

CIISCmng must be preceded by one (CI) or two (ISC) RASSCF or CASPT2 runs.


6.8.3 Files

6.8.3.1 Input files

Apart from the standard input file CIISCmng will use the following input file.

FileContents
RUNFILEFile for communication of auxiliary information.

6.8.3.2 Output files

In addition to the standard output file SlapAf will produce the following output files.

FileContents
RUNFILEFile for communication of auxiliary information.
RUNFILE2File for communication of auxiliary information of the "ground state" in case of minimum energy cross point optimizations.


6.8.3.3 Input Examples

The four possible cases will be treated separately. For each one, an example of an input will be given, being hopefully self-explanatory. Please, take note that such inputs are given mostly to point out the compulsory parts. When a CASPT2 reference energy is employed, the numerical method is used by default.

CI optimization with analytical gradients ([*]).

CI optimization with numerical gradients ([*]).

ISC optimization with analytical gradients ([*]).

ISC optimization with numerical gradients ([*]).


6.8.4 CI search, analytical gradients

Method not implemented, yet


6.8.5 CI search, numerical gradients

Method not implemented, yet


6.8.6 ISC search, analytical gradients



!export  OldProject=$Project  #COMPULSORY
>>>>>>>>>>>>>>>>>>>  DO  while  <<<<<<<<<<<<<<<<<<<<
  &Seward
...
End  of  input

>>>>>>>>>>>  if  (  iter  =  1  )  <<<<<<<<<<<<<<
  &SCF
...
End  of  input
>>>>>>>>>  endif  <<<<<<<<<<<<<<<<<<<<<<<<

****************************************
!ln  -fs  $OldProject.OrdInt  State1.OrdInt  #COMPULSORY
!ln  -fs  $OldProject.OrdInt  State2.OrdInt  #COMPULSORY
!ln  -fs  $OldProject.OneInt  State1.OneInt  #COMPULSORY
!ln  -fs  $OldProject.OneInt  State2.OneInt  #COMPULSORY
!cp  $OldProject.RunFile  State1.RunFile  #COMPULSORY
!cp  $OldProject.RunFile  State2.RunFile  #COMPULSORY
!ln  -fs  State1.RunFile  RUNST1  #COMPULSORY
!ln  -fs  State2.RunFile  RUNST2  #COMPULSORY
****************************************
>>>  export  Project=State1  #COMPULSORY

>>>>>>>>>>>  if  (  iter  =  1  )  <<<<<<<<<<<<<<
  &RASSCF
Lumorb
Title
  RASSCF  INPUT  First  State
...
CIRoot
3  3
1  2  3
1  1  1
End  of  input
!cp  $Project.JobIph  $Project.JobOld
>>>>>>>>>  endif  <<<<<<<<<<<<<<<<<<<<<<<<

>>>export  Project=State1  #COMPULSORY
  &RASSCF
JOBIPH
CIRESTART
Title
  RASSCF  INPUT  First  State
...
CIRoot
3  3
1  2  3
1  1  1
RLXRoot
3
End  of  input
!cp  $Project.JobIph  $Project.JobOld

>>>  export  Project=State2  #COMPULSORY

>>>>>>>>>>>  if  (  iter  =  1  )  <<<<<<<<<<<<<<
  &RASSCF
Lumorb
Title
  RASSCF  INPUT  Second  State
...
CIRoot
2  2
1  2
1  1
End  of  input
!cp  $Project.JobIph  $Project.JobOld
>>>>>>>>>  endif  <<<<<<<<<<<<<<<<<<<<<<<<

>>>export  Project=State2  #COMPULSORY
  &RASSCF
JOBIPH
CIRESTART
Title
  RASSCF  INPUT  Second  State
...
CIRoot
2  2
1  2
1  1
RLXRoot
2
End  of  input
!cp  $Project.JobIph  $Project.JobOld

>>>  export  Project=$OldProject  #COMPULSORY
!cp  State1.RunFile  $OldProject.RunFile  #COMPULSORY

  &Slapaf
ISCOptimization  #COMPULSORY
3  2  #COMPULSORY,  MUST  CORRESPOND  TO  THE  RLXROOT  OF  THE  FIRST  AND  SECOND  RASSCF  INPUTS
Iterations
20
End  of  input


6.8.7 ISC search, numerical gradients

Method not implemented, yet


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