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You can choose an avatar and change the default style by going to "Profile" → "Personality" or "Display".#1 2018-10-02 15:43:45
- David
- Member
- Registered: 2017-05-16
- Posts: 85
CASPT2 optimize the minimum energy crossing points(MECP)?
can I use molcas optimize MECP with CASPT2 method? Anybody know? thank you
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#2 2018-10-02 17:37:38
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,085
Re: CASPT2 optimize the minimum energy crossing points(MECP)?
Sort of... With CASPT2 you have to use numerical gradients. If it's between states of different spin or space symmetry, no problem, but otherwise the coupling is needed, and only some approximation is available. There may also be issues with numerical gradients close to a crossing, due to root swapping.
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#3 2018-10-03 02:26:31
- David
- Member
- Registered: 2017-05-16
- Posts: 85
Re: CASPT2 optimize the minimum energy crossing points(MECP)?
Thank you!
Sort of... With CASPT2 you have to use numerical gradients. If it's between states of different spin or space symmetry, no problem, but otherwise the coupling is needed, and only some approximation is available. There may also be issues with numerical gradients close to a crossing, due to root swapping.
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#4 2018-10-14 06:03:22
- David
- Member
- Registered: 2017-05-16
- Posts: 85
Re: CASPT2 optimize the minimum energy crossing points(MECP)?
>>> EXPORT MOLCAS_MOLDEN=ON
&GATEWAY
coord
coord.xyz
basis
3-21G
group
nosym
ricd
END OF INPUT
>>> EXPORT OldProject=$Project
>>> Export MOLCAS_MAXITER=200
>>>>>>>>>>>>> DO WHILE <<<<<<<<<<<<<
&SEWARD
END OF INPUT
>>>>>>>>>>>>> IF ( ITER = 1 ) <<<<<<
*&SCF
*END OF INPUT
>>>>>>>>>>>>> ENDIF <<<<<<<<<<<<<<<<
>>> LINK $OldProject.ChRst State1.ChRst
>>> LINK $OldProject.ChRst State2.ChRst
>>> LINK $OldProject.ChMap State1.ChMap
>>> LINK $OldProject.ChMap State2.ChMap
>>> LINK $OldProject.ChRed State1.ChRed
>>> LINK $OldProject.ChRed State2.ChRed
>>> LINK $OldProject.ChDiag State1.ChDiag
>>> LINK $OldProject.ChDiag State2.ChDiag
>>> LINK $OldProject.ChVec1 State1.ChVec1
>>> LINK $OldProject.ChVec1 State2.ChVec1
>>> LINK -FORCE $OldProject.OneInt State1.OneInt
>>> LINK -FORCE $OldProject.OneInt State2.OneInt
>>> COPY $OldProject.RunFile State1.RunFile
>>> COPY $OldProject.RunFile State2.RunFile
>>> LINK -FORCE State1.RunFile RUNST1
>>> LINK -FORCE State2.RunFile RUNST2
>>> EXPORT Project=State1
>>>>>>>>>>>>> IF ( ITER = 1 ) <<<<<<
&RASSCF
title
s0t1
nactel
2 0 0
inactive
7
ras2
2
symmetry
1
spin
1
ciroot
1 1 1
lumorb
fileorb
s0.RasOrb.corre
END OF INPUT
>>> COPY $Project.JobIph $Project.JobOld
>>>>>>>>>>>>> ENDIF <<<<<<<<<<<<<<<<
>>> EXPORT Project=State1
&RASSCF
title
s0t1
nactel
2 0 0
inactive
7
ras2
2
symmetry
1
spin
1
ciroot
1 1 1
&CASPT2
multistate
1 1
ipea
0.0
maxiter
50
imag
0.05
rlxroot
1
END OF INPUT
>>> COPY $Project.JobMix JOB001
>>> EXPORT Project=State2
>>>>>>>>>>>>> IF ( ITER = 1 ) <<<<<<
&RASSCF
title
s0t1
nactel
2 0 0
inactive
7
ras2
2
symmetry
1
spin
3
ciroot
1 1 1
lumorb
fileorb
s0.RasOrb.corre
END OF INPUT
>>> COPY $Project.JobIph $Project.JobOld
>>>>>>>>>>>>> ENDIF <<<<<<<<<<<<<<<<
>>> export Project=State2
&RASSCF
title
s0t1
nactel
2 0 0
inactive
7
ras2
2
symmetry
1
spin
3
ciroot
1 1 1
&CASPT2
multistate
1 1
ipea
0.0
maxiter
50
imag
0.05
rlxroot
1
END OF INPUT
>>> COPY $Project.JobMix JOB002
>>> EXPORT Project=$OldProject
>>> COPY State1.RunFile $OldProject.RunFile
&SLAPAF
iscoptimization
1 1
iter
200
cartesian
END OF INPUT
>>>>>>>>>>>>> ENDDO <<<<<<<<<<<<<<<<This a copy of input file trying to optimize the s0t1 MECP employed CASPT2 method, however, there always report the errors, could you help me? Thank you anyway!
Sort of... With CASPT2 you have to use numerical gradients. If it's between states of different spin or space symmetry, no problem, but otherwise the coupling is needed, and only some approximation is available. There may also be issues with numerical gradients close to a crossing, due to root swapping.
Last edited by David (2018-10-14 06:09:36)
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#5 2018-10-14 16:51:16
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,085
Re: CASPT2 optimize the minimum energy crossing points(MECP)?
You probably shouldn't be changing Project during the calculation. Have a look at https://molcasforum.univie.ac.at/viewto … 1255#p1255
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