Molcas Forum

liurui

Member

Registered: 2024-04-18

Posts: 7

Request help about S0/Sn MECIs?

I want to calculate S0/Sn MECIs. Here is the input file. Is this correct? I really need your help.

>> export OMP_NUM_THREADS=1
>> export MOLCAS_MEM =60000

&GATEWAY
 coord
 6
title
coordinate
 basis = ANO-L-MB
 Group = Nosymm
 Constraints
 a = Ediff 
 Value
 a = 0.001
 End of constraints
>>> EXPORT MOLCAS_MAXITER=500
>>> Do while
&SEWARD
>>> If ( Iter = 1 ) <<<
&SCF
>>> EndIf <<<
&RASSCF
LumOrb 
CIMX= 200
 Spin = 1; Nactel =16; Inactive =2; Ras2 =10
 CiRoot= 1 1; 1
&ALASKA
>>COPY $WorkDir/$Project.RunFile $WorkDir/RUNFILE2
&RASSCF
LumOrb 
CIMX= 200
 Spin = 1; Nactel =16; Inactive =2; Ras2 =10
 CiRoot= 3 3 1
 RlxRoot=3
&ALASKA
&SLAPAF
>>> EndDo

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,124

Re: Request help about S0/Sn MECIs?

Specify the crossing states with "ediff", request the energy difference to be 0, do not compute the separate states, do not use two runfiles:

&GATEWAY
 coord
 6
title
coordinate
 basis = ANO-L-MB
 Group = Nosymm
 Constraints
 a = Ediff 1 2 
 Value
 a = 0.0
 End of constraints
>>> EXPORT MOLCAS_MAXITER=500
>>> Do while
&SEWARD
>>> If ( Iter = 1 ) <<<
&SCF
>>> EndIf <<<
&RASSCF
LumOrb 
CIMX= 200
 Spin = 1; Nactel =16; Inactive =2; Ras2 =10
 CiRoot= 1 1; 1
&SLAPAF
>>> EndDo