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************************************************************************
* This file is part of OpenMolcas. *
* *
* OpenMolcas is free software; you can redistribute it and/or modify *
* it under the terms of the GNU Lesser General Public License, v. 2.1. *
* OpenMolcas is distributed in the hope that it will be useful, but it *
* is provided "as is" and without any express or implied warranties. *
* For more details see the full text of the license in the file *
* LICENSE or in <http://www.gnu.org/licenses/>. *
************************************************************************
@SCF/DFT single point
*
* SCF/DFT single energy
*
&GATEWAY
&SEWARD
&SCF
@SCF/DFT geometry optimization
*
* SCF/DFT geometry optimization
*
&GATEWAY
>> DoWhile
&SEWARD
&SCF
&SLAPAF
>> EndDo
@SCF/DFT geo. opt. and freq. calculation
*
* SCF/DFT geometry optimization and frequency calculation
*
&GATEWAY
>> DoWhile
&SEWARD
&SCF
&SLAPAF
>> EndDo
&MCKINLEY
@MP2 single point
*
* MP2 single energy
*
&GATEWAY
&SEWARD
&SCF
&MBPT2
@MP2 geometry optimization
*
* MP2 geometry optimization
*
&GATEWAY
>> DoWhile
&SEWARD
&SCF
&MBPT2
&SLAPAF
>> EndDo
@MP2 geo. opt. and freq. calculation
*
* MP2 geometry optimization and frequency calculation
*
&GATEWAY
>> DoWhile
&SEWARD
&SCF
&MBPT2
&SLAPAF
>> EndDo
&MCKINLEY
@CASSCF/RASSCF single point
*
* CASSCF/RASSCF single energy
*
&GATEWAY
&SEWARD
&SCF
&RASSCF
LumOrb
@CASSCF/RASSCF geometry optimization
*
* CASSCF/RASSCF geometry optimization
*
&GATEWAY
>> DoWhile
&SEWARD
&RASSCF
FileOrb = _Start_Orbitals
&SLAPAF
>> EndDo
@CASSCF/RASSCF geo. opt. and freq. calculation
*
* CASSCF/RASSCF geometry optimization and frequency calculation in RASSCF level
*
&GATEWAY
>> DoWhile
&SEWARD
&RASSCF
FileOrb = _Start_Orbitals
&SLAPAF
>> EndDo
&MCKINLEY
@CASSCF/RASSCF IRC from a transition state
*
* CASSCF/RASSCF intrinsic reaction path from a transition state
*
&GATEWAY
>>DoWhile
&SEWARD
&RASSCF
FileOrb = _Start_Orbitals
&SLAPAF
IRC
nIRC = 5
ReactionVector
3*n_real_numbers
>>EndDo
@CASPT2/MS-CASPT2 single point
*
* CASPT2/MS-CASPT2 single energy
*
&GATEWAY
&SEWARD
&SCF
&RASSCF
LumOrb
&CASPT2
@CASPT2/MS-CASPT2 geometry optimization
*
* CASPT2/MS-CASPT2 geometry optimization
*
&GATEWAY
>> DoWhile
&SEWARD
&RASSCF
FileOrb = _Start_Orbitals
&CASPT2
&SLAPAF
>> EndDo
@CASPT2/MS-CASPT2 geo. opt. and freq. calculation
*
* CASPT2/MS-CASPT2 geometry optimization and frequency calculation
*
&GATEWAY
>> DoWhile
&SEWARD
&RASSCF
FileOrb = _Start_Orbitals
&CASPT2
&SLAPAF
>> EndDo
&MCKINLEY
@Localized Molecular Orbitals for CASSCF/RASSCF
*
* Generating Starting Orbitals for CASSCF/RASSCF in ANO-RCC-MB
*
&GATEWAY
Basis (XYZ) = ANO-RCC-MB
Group = Full
RICD
&SEWARD
&SCF
&LOCALISATION
FileOrb = $Project.ScfOrb
Occupied
&LOCALISATION
FileOrb = $Project.LocOrb
Virtual
>> shell pegamoid.py $Project.guessorb.h5 $Project.LocOrb
&RASSCF
FileOrb = $Project.LocOrb
>> shell pegamoid.py $Project.guessorb.h5 $Project.RasOrb
@Localized Atomic Orbitals for CASSCF/RASSCF
*
* Generating Starting Orbitals for CASSCF/RASSCF
*
&GATEWAY
Basis (XYZ) = ANO-RCC-MB
Group = Full
RICD
&LOCALISATION
FileOrb = $Project.GssOrb
All
>> shell pegamoid.py $Project.guessorb.h5 $Project.LocOrb
&RASSCF
FileOrb = $Project.LocOrb
>> shell pegamoid.py $Project.guessorb.h5 $Project.RasOrb
@SCF Orbitals for CASSCF/RASSCF
*
* Generating SCF Starting Orbitals for CASSCF/RASSCF in ANO-RCC-MB
*
&GATEWAY
Basis (XYZ) = ANO-RCC-MB
Group = Full
RICD
&SEWARD
&SCF
>> shell pegamoid.py $Project.guessorb.h5 $Project.ScfOrb
&RASSCF
FileOrb = $Project.ScfOrb
>> shell pegamoid.py $Project.guessorb.h5 $Project.RasOrb
@Expand Orbitals from one basis set to another
*
* Generate a set of orbitals based on orbitals from a smaller basis set
*
&GATEWAY
RICD
>> Copy $Project.RunFile RUNFIL1
&GATEWAY
RICD
>> Copy $Project.RunFile RUNFIL2
>> Copy External_Orbital_File $Project.RasOrb_External
&EXPBAS
FileOrb = $Project.RasOrb_External
&SEWARD
&RASSCF
FileOrb = $Project.ExpOrb
@Localized SCF Orbitals for CASSCF/RASSCF & Expand
*
* Generating Starting Orbitals for CASSCF/RASSCF
*
&GATEWAY
Basis (XYZ) = ANO-RCC-MB
Group = NoSymm
RICD
&SEWARD
&SCF
&LOCALISATION
FileOrb = $Project.ScfOrb
Occupied
&LOCALISATION
FileOrb = $Project.LocOrb
Virtual
>> shell pegamoid.py $Project.guessorb.h5 $Project.LocOrb
&RASSCF
FileOrb = $Project.LocOrb
>> Copy $Project.RunFile RUNFIL1
&GATEWAY
Basis (XYZ) = ANO-RCC-VDZP
Group = NoSymm
RICD
>> Copy $Project.RunFile RUNFIL2
&EXPBAS
FileOrb = $Project.RasOrb
&SEWARD
&RASSCF
FileOrb = $Project.ExpOrb
@MEP with surface hopping
*
* MEP with surface hopping
*
&GATEWAY
>> DoWhile
&SEWARD
&RASSCF
FileOrb = _Start_Orbitals
&RASSI
HOP
&Slapaf
MEP-Search
nMEP = 10
MaxStep = 0.1
>> EndDo
@Computation of Spectrum
*
* Compute a spectrum
*
&GATEWAY
&SEWARD
&RASSCF
FileOrb = _Start_Orbitals
&CASPT2
>> Copy $Project.JobMix JOB001
&RASSI
EJob
|
