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|
&GATEWAY
Title = formaldehyde C2v structure: MP2/6-31G*
Coord = formaldehyde.xyz
Group = xy y
Basis = TZVP
AngMom = 0.0 0.0 0.0
RICD
SDipoles
&SEWARD
BSShow
Verbose
* Symmetry table: a1 b1 a2 b2
* 1 2 3 4
*=================================================
*
* 1A2, 3A1 and 3A2 states
*
*=================================================
&RASSCF
Title = formaldehyde C2v ground state 1A1
Spin = 1
Symmetry = 1
nActEl = 4 0 0
Inactive = 5 0 0 1
Ras2 = 0 2 0 1
CIRoot = 1 1 1
LevShift = 1.0
FileOrb = $CurrDir/$Project.1A1-GS.RasOrb
&CASPT2
Title = formaldehyde C2v ground state 1A1
Multistate = 1 1
>>COPY $Project.JobMix JOB001
*-------------------------------------------------
&RASSCF
Title = formaldehyde C2v state 1A2
Spin = 1
Symmetry = 3
nActEl = 4 0 0
Inactive = 5 0 0 1
Ras2 = 0 2 0 1
CIRoot = 1 1 1
LevShift = 1.0
FileOrb = $CurrDir/$Project.1A2.RasOrb
&CASPT2
Title = formaldehyde C2v state 1A2
Multistate = 1 1
>>COPY $Project.JobMix JOB002
*-------------------------------------------------
&RASSCF
Title = formaldehyde C2v state 3A1
Spin = 3
Symmetry = 1
nActEl = 4 0 0
Inactive = 5 0 0 1
Ras2 = 0 2 0 1
CIRoot = 1 1 1
LevShift = 1.0
FileOrb = $CurrDir/$Project.3A1.RasOrb
&CASPT2
Title = formaldehyde C2v state 3A1
Multistate = 1 1
>>COPY $Project.JobMix JOB003
*-------------------------------------------------
&RASSCF
Title = formaldehyde C2v state 3A2
Spin = 3
Symmetry = 3
nActEl = 4 0 0
Inactive = 5 0 0 1
Ras2 = 0 2 0 1
CIRoot = 1 1 1
LevShift = 1.0
FileOrb = $CurrDir/$Project.3A2.RasOrb
&CASPT2
Title = formaldehyde C2v state 3A2
Multistate = 1 1
>>COPY $Project.JobMix JOB004
*-------------------------------------------------
&RASSI
NrOfJobIphs = 4 1 1 1 1
1
1
1
1
EJob
CIPrint
XVES
MEES
Properties = 15
'Mltpl 1' 1 'Mltpl 1' 2 'Mltpl 1' 3
'Mltpl 2' 1 'Mltpl 2' 2 'Mltpl 2' 3 'Mltpl 2' 4 'Mltpl 2' 5 'Mltpl 2' 6
'AngMom ' 1 'AngMom ' 2 'AngMom ' 3
'Velocity' 1 'Velocity' 2 'Velocity' 3
>>RM JOB001
>>RM JOB002
>>RM JOB003
>>RM JOB004
*=================================================
*
* 1A1 states
*
*=================================================
&RASSCF
Title = formaldehyde C2v states 1A1
Spin = 1
Symmetry = 1
nActEl = 4 0 0
Inactive = 5 0 0 1
Ras2 = 0 2 0 1
CIRoot = 4 4 1
LevShift = 1.0
FileOrb = $CurrDir/$Project.1A1.RasOrb
&CASPT2
Title = formaldehyde C2v states 1A1
Multistate = 4 1 2 3 4
>>COPY $Project.JobMix JOB001
*-------------------------------------------------
&RASSI
NrOfJobIphs = 1 4
1 2 3 4
EJob
CIPrint
XVES
MEES
Properties = 15
'Mltpl 1' 1 'Mltpl 1' 2 'Mltpl 1' 3
'Mltpl 2' 1 'Mltpl 2' 2 'Mltpl 2' 3 'Mltpl 2' 4 'Mltpl 2' 5 'Mltpl 2' 6
'AngMom ' 1 'AngMom ' 2 'AngMom ' 3
'Velocity' 1 'Velocity' 2 'Velocity' 3
>>RM JOB001
*=================================================
*
* 1B1 states (different active space)
*
*=================================================
&RASSCF
Title = formaldehyde C2v ground state 1A1
Spin = 1
Symmetry = 1
nActEl = 4 0 0
Inactive = 4 0 0 2
Ras2 = 1 2 0 0
CIRoot = 1 1 1
LevShift = 1.0
FileOrb = $CurrDir/$Project.1A1.RasOrb
&CASPT2
Title = formaldehyde C2v ground state 1A1
Multistate = 1 1
>>COPY $Project.JobMix JOB001
*-------------------------------------------------
&RASSCF
Title = formaldehyde C2v state 1B1
Spin = 1
Symmetry = 2
nActEl = 4 0 0
Inactive = 4 0 0 2
Ras2 = 1 2 0 0
CIRoot = 1 1 1
LevShift = 0.5
FileOrb = $CurrDir/$Project.1B1.RasOrb
&CASPT2
Title = formaldehyde C2v state 1B1
Multistate = 1 1
>>COPY $Project.JobMix JOB002
*-------------------------------------------------
&RASSI
NrOfJobIphs = 2 1 1
1
1
EJob
CIPrint
XVES
MEES
Properties = 15
'Mltpl 1' 1 'Mltpl 1' 2 'Mltpl 1' 3
'Mltpl 2' 1 'Mltpl 2' 2 'Mltpl 2' 3 'Mltpl 2' 4 'Mltpl 2' 5 'Mltpl 2' 6
'AngMom ' 1 'AngMom ' 2 'AngMom ' 3
'Velocity' 1 'Velocity' 2 'Velocity' 3
>>RM JOB001
>>RM JOB002
|
