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Strange errors in batch jobs
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|
12
|
1251
|
November 22, 2023
|
|
SMD Solvation Model
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2
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1002
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November 19, 2023
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|
Symmetry of EOM-EE(EA)-CCSD
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9
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3821
|
November 17, 2023
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Comparing EE and EA for EOM-XX-CCSD and open-shell doublets
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18
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3692
|
November 17, 2023
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Double hybrid density functional for excited state
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2
|
783
|
November 16, 2023
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Negative contribution in RAS-SF wavefunction decomposition
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1
|
702
|
November 2, 2023
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|
Could not open file for read/write in NewFileMan
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2
|
782
|
November 16, 2023
|
|
Problem with generating cube density files
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|
7
|
1275
|
November 14, 2023
|
|
MECP between the T2 and T3 states
|
|
1
|
706
|
November 14, 2023
|
|
Unreasonable geometry of E-stillbene with DFT
|
|
11
|
1177
|
November 13, 2023
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|
Convergence fails when calculating integrals of charge transfer between more than two molecules
|
|
7
|
1054
|
November 11, 2023
|
|
Errors with jobs run on quaternary basis sets
|
|
3
|
717
|
November 10, 2023
|
|
How to compute Two-photon absorption cross-sections with ADC(2)/ADC(3) methods?
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|
9
|
2841
|
November 10, 2023
|
|
M06-2X for Li ion
|
|
3
|
970
|
November 8, 2023
|
|
NTO analysis of diabatic states
|
|
7
|
971
|
November 7, 2023
|
|
XSAPT for open shell systems?
|
|
1
|
638
|
November 5, 2023
|
|
Weird Results in CDFT-CI
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|
4
|
735
|
October 31, 2023
|
|
TDNonEq keyword
|
|
9
|
851
|
October 30, 2023
|
|
Large changes in excitation energies with EOM-CCSD(ft)
|
|
2
|
1420
|
October 30, 2023
|
|
Spin-spin couplings integrals
|
|
0
|
663
|
October 25, 2023
|
|
AIFDEM method for Pt complexes
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|
4
|
691
|
October 24, 2023
|
|
Error in Partial Hessian Vibrational Analysis
|
|
5
|
1101
|
October 22, 2023
|
|
NEO with external_charges
|
|
0
|
676
|
October 19, 2023
|
|
Spin-orbit corrected EOM-CCSD energies
|
|
4
|
935
|
October 19, 2023
|
|
Q-Chem Error using aug-ANO-pVDZ basis set
|
|
3
|
908
|
October 15, 2023
|
|
RAS-2SF convergence problem
|
|
10
|
1408
|
October 15, 2023
|
|
Maximum number of SCF cycles reached for frequency calculation
|
|
1
|
1241
|
October 10, 2023
|
|
Cannot disable emprical scalings in OOMP2 calculation
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|
2
|
826
|
October 7, 2023
|
|
Derivative of the dipole moment with respect to cartesian coordinates
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|
2
|
890
|
October 5, 2023
|
|
Permanent dipole moment in Q-Chem and IQmol
|
|
3
|
934
|
October 2, 2023
|