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You can choose an avatar and change the default style by going to "Profile" → "Personality" or "Display".#1 Today 10:46:10
- Lukhmanul Hakeem k
- Member
- Registered: 2024-02-05
- Posts: 23
Issue with SCF Step During CASSCF Calculation in OpenMolcas
Dear OpenMolcas Developers,
I am encountering an issue while attempting to run a CASSCF calculation using the input script provided below.
&GATEWAY
Title
Benzenemolecule.
Symmetry
Z
Basis set
C.ANO-L-VDZP.
C1 -2.899818 1.863052 0.00000000 angstrom
C2 -1.813673 2.714537 0.00000000 angstrom
C3 -0.498277 2.198637 0.00000000 angstrom
C4 -0.287677 0.831234 0.00000000 angstrom
C5 -1.382914 -0.087579 0.00000000 angstrom
C6 -2.716104 0.453188 0.00000000 angstrom
C7 -1.23065 -1.510873 0.00000000 angstrom
C8 -2.341938 -2.337912 0.00000000 angstrom
C9 -3.643251 -1.794838 0.00000000 angstrom
C10 -3.830913 -0.425784 0.00000000 angstrom
End of basis
Basis set
O.ANO-L-VDZP.
O11 0.978864 0.291367 0.00000000 angstrom
O12 0.001405 -2.123541 0.00000000 angstrom
O21 5.314999 0.463366 0.00000000 angstrom
O24 3.035081 1.988162 0.00000000 angstrom
O27 4.578688 -2.249791 0.00000000 angstrom
End of basis
Basis set
H.ANO-L-VDZP.
H13 -3.909458 2.25805 0.00000000 angstrom
H14 -1.960607 3.787837 0.00000000 angstrom
H15 0.352799 2.868512 0.00000000 angstrom
H16 -2.186363 -3.409934 0.00000000 angstrom
H17 -4.49676 -2.462174 0.00000000 angstrom
H18 -4.829765 -0.00438 0.00000000 angstrom
H19 1.678569 0.992624 0.00000000 angstrom
H20 0.683647 -1.423083 0.00000000 angstrom
H22 6.270068 0.59625 0.00000000 angstrom
H23 5.161087 -0.500122 0.00000000 angstrom
H25 3.166493 2.94387 0.00000000 angstrom
H26 3.920245 1.567114 0.00000000 angstrom
H28 5.095309 -3.065448 0.00000000 angstrom
H29 3.653724 -2.527597 0.00000000 angstrom
End of basis
Basis set
X....1s1p / Inline
0.00 1
* s functions
1 1
0.02
1.0
* p functions
1 1
0.02
1.0
X -1.54216915 -0.02400126 0.00000000 angstrom
End of basis
RF-Input
Reaction field
80.0 19.835 4
End of RF-Input
WellInt
4
1.0 5.0 21.835
1.0 3.5 22.835
1.0 2.0 24.835
1.0 1.4 26.835
End of Input
&SEWARD
&SCF
&RASSCF
NActEl=8 0 0
Spin=1
LumOrb
TypeIndex
CIRoot=4 4 1Although I initially ran a successful SCF calculation and selected the active space based on that result,
SCF input file
&GATEWAY
Title
Benzenemolecule.
Symmetry
Z
Basis set
C.ANO-L-VDZP.
C1 -2.899818 1.863052 0.00000000 angstrom
C2 -1.813673 2.714537 0.00000000 angstrom
C3 -0.498277 2.198637 0.00000000 angstrom
C4 -0.287677 0.831234 0.00000000 angstrom
C5 -1.382914 -0.087579 0.00000000 angstrom
C6 -2.716104 0.453188 0.00000000 angstrom
C7 -1.23065 -1.510873 0.00000000 angstrom
C8 -2.341938 -2.337912 0.00000000 angstrom
C9 -3.643251 -1.794838 0.00000000 angstrom
C10 -3.830913 -0.425784 0.00000000 angstrom
End of basis
Basis set
O.ANO-L-VDZP.
O11 0.978864 0.291367 0.00000000 angstrom
O12 0.001405 -2.123541 0.00000000 angstrom
O21 5.314999 0.463366 0.00000000 angstrom
O24 3.035081 1.988162 0.00000000 angstrom
O27 4.578688 -2.249791 0.00000000 angstrom
End of basis
Basis set
H.ANO-L-VDZP.
H13 -3.909458 2.25805 0.00000000 angstrom
H14 -1.960607 3.787837 0.00000000 angstrom
H15 0.352799 2.868512 0.00000000 angstrom
H16 -2.186363 -3.409934 0.00000000 angstrom
H17 -4.49676 -2.462174 0.00000000 angstrom
H18 -4.829765 -0.00438 0.00000000 angstrom
H19 1.678569 0.992624 0.00000000 angstrom
H20 0.683647 -1.423083 0.00000000 angstrom
H22 6.270068 0.59625 0.00000000 angstrom
H23 5.161087 -0.500122 0.00000000 angstrom
H25 3.166493 2.94387 0.00000000 angstrom
H26 3.920245 1.567114 0.00000000 angstrom
H28 5.095309 -3.065448 0.00000000 angstrom
H29 3.653724 -2.527597 0.00000000 angstrom
End of basis
Basis set
X....1s1p / Inline
0.00 1
* s functions
1 1
0.02
1.0
* p functions
1 1
0.02
1.0
X -1.54216915 -0.02400126 0.00000000 angstrom
End of basis
RF-Input
Reaction field
80.0 19.835 4
End of RF-Input
WellInt
4
1.0 5.0 21.835
1.0 3.5 22.835
1.0 2.0 24.835
1.0 1.4 26.835
End of Input
&SEWARD
&SCFI now receive an error during the SCF step when initiating the CASSCF calculation.
"
++ Convergence information
SCF iterations: Energy and convergence statistics
Iter Tot. SCF One-elec. Two-elec. Energy Max Dij or Max Fij DNorm TNorm AccCon Time
Energy Energy Energy Change Delta Norm in Sec.
1 -817.915985452 -2299.717281184 846.829968244 0.00E+00 5.39E-01* 1.87E+01* 1.40E+01 2.92E+02 None 9.
2**************** -2052.867199992**************** 4.26E+06* 6.99E-01* 2.16E+02* 1.10E+04 5.48E+04 EDIIS 10.
3576064.145574639 -2182.050009041577611.224256193 -3.69E+06* 4.67E-01* 1.04E+03* 4.91E+03 4.25E+04 EDIIS 21.
4**************** -2185.476842338**************** -1.21E+06* 3.18E-01* 4.20E+04* 3.04E+03 2.57E+04 EDIIS 16.
###############################################################################
###############################################################################
### ###
### ###
### ERROR: WfCtl_SCF: negative two-electron energy ###
### ###
### ###
###############################################################################
"
Before starting the CASSCF run, I copied the orbital file using the command:
cp MOLCAS_SCF.ScfOrb INPORB
This was executed in the appropriate scratch directory to ensure the orbitals would be read correctly.
Despite this, the error persists in the SCF module. I would greatly appreciate any guidance you can provide to help resolve this issue.
Thank you for your time and support.
With kind regards and sincere respect,
Lukhmanul Hakeem K.
Last edited by Lukhmanul Hakeem k (Today 12:18:34)
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