ComputeWfForm
0
0
486
623
Compute New Wave Function...
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Qt::Horizontal
QDialogButtonBox::Cancel|QDialogButtonBox::Ok
-
0
0
0
Wave Function
-
QFrame::NoFrame
true
0
0
466
148
-
0
0
QFrame::NoFrame
QFrame::Plain
0
0
<!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.0//EN" "http://www.w3.org/TR/REC-html40/strict.dtd">
<html><head><meta name="qrichtext" content="1" /><style type="text/css">
p, li { white-space: pre-wrap; }
</style></head><body style=" font-family:'Sans Serif'; font-size:10pt; font-weight:400; font-style:normal;">
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">(*): Additional Spin over the minimum spin required to realize this charge. For a system with an even number of electrons, ExtraSpin=0 means closed-shell and ExtraSpin=1 means triplet; for a system with an odd number of electrons, ExtraSpin=0 means doublet and Extra Spin=1 means quartet.</p>
<p style="-qt-paragraph-type:empty; margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;"><br /></p>
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">(**) DO NOT RUN THIS CALCULATION if you have less RAM than 2 GB + this! It could crash the operating system!</p></body></html>
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Quantum Numbers
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Charge:
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-4096
4096
charge
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Extra Spin (*):
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0
4096
1
0
extra_spin
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SCF Setup
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functional
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PBE
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LDA (PW91C/DIRACX)
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scf_method
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Kohn-Sham (DF-RKS)
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Functional:
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3
orb_basis
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def2-SV(P)
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def2-SVP
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def2-SVPD
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def2-TZVP
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def2-TZVPP
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def2-TZVPPD
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def2-QZVP
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def2-QZVPP
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def2-QZVPPD
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Fit Basis:
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fit_basis
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univ-JFIT
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univ-JKFIT
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Orb. Basis:
-
SCF Method:
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Run Settings
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Number of Threads
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1
256
num_threads
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Work Space/Thread (MB)
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32000
work_space_mb
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QFrame::StyledPanel
QFrame::Raised
-
Required Memory(**):
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100023434 MB
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Qt::Vertical
20
83
Chemical Analysis
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Qt::Vertical
20
41
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Molecular Orbital Analysis
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false
orb_display
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Occupied only
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Occupied + valence virtuals
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Orbitals to Display(**):
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1
loc_method
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None
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IBO (exponent 2)
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IBO (exponent 4)
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Orbital Division(*):
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false
orb_division
-
Closed/Open
-
Alpha/Beta
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Orbital Localization:
label_10
comboBox_OrbitalLocalization
label_11
comboBox_OpenShellSplit
label_12
comboBox_MoDiplay
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Atomic Orbital Analysis
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Atomic Orbital Type:
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false
ao_type
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IAO (Sym Orth.)
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IAO (ZBD Orth.)
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Hybrid Orbitals:
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false
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No (keep raw IAO basis)
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Bond Order Analysis:
-
false
1
17
bond_order_type
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IAO/Wiberg
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IAO/ReNorm
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Partial Charge Analysis:
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false
1
17
-
No
-
Simple (Atoms only)
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Detailed (incl. AO contributions)
comboBox_AoType
label_13
label_15
comboBox_HybridOrbitals
label_14
comboBox_BondOrderAnalysis
comboBox_ChargeAnalysisType
label_16
-
QFrame::NoFrame
QFrame::Plain
true
0
0
466
200
-
0
0
QFrame::NoFrame
QFrame::Plain
0
0
<!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.0//EN" "http://www.w3.org/TR/REC-html40/strict.dtd">
<html><head><meta name="qrichtext" content="1" /><style type="text/css">
p, li { white-space: pre-wrap; }
</style></head><body style=" font-family:'Sans Serif'; font-size:10pt; font-weight:400; font-style:normal;">
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">(*): Decides whether closed-shell and open-shell orbitals are localized separately, or alpha (spin up) and beta (spin down) orbitals are localized separately.</p>
<p style="-qt-paragraph-type:empty; margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;"><br /></p>
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">(**): Decides whether the main interface offers to display occupied molecular orbitals only (i.e., core, lone pair, and bond orbitals), all valence space MOs (i.e., also anti-bonds or low-lying unoccupied virtuals)</p></body></html>
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QFrame::NoFrame
QFrame::Plain
0
0
0
-
Computation Steps
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Run Hartree-Fock/Kohn-Sham (DFT)
true
run_scf
-
Run Chemical Analysis (IAO/IBO)
true
run_ibba
checkBox_RunScf
checkBox_RunIbba
tabWidget
spinBox_WfCharge
spinBox_WfSpin
comboBox_ScfMethod
comboBox_ScfFunctional
comboBox_ScfOrbitalBasis
comboBox_ScfFitBasis
spinBox_NumThreads
spinBox_WorkSpacePerThread
comboBox_OrbitalLocalization
comboBox_OpenShellSplit
comboBox_MoDiplay
comboBox_AoType
comboBox_HybridOrbitals
comboBox_BondOrderAnalysis
comboBox_ChargeAnalysisType
buttonBox
scrollArea
textBrowser_3
textBrowser_WfNotes
scrollArea_2
buttonBox
accepted()
ComputeWfForm
accept()
248
254
157
274
buttonBox
rejected()
ComputeWfForm
reject()
316
260
286
274