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Bonded ALMO-EDA for high spin state
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1
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319
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December 15, 2023
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CDFT-CI couplings
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1
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331
|
December 8, 2023
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Meaning of quadrupole field components in $multipole_field
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3
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539
|
December 8, 2023
|
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What is included in the optical rotation tensor?
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0
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329
|
December 8, 2023
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Facing problem with Imaginary frequency
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4
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533
|
November 23, 2023
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Strange errors in batch jobs
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12
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396
|
November 22, 2023
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How to troubleshoot artifical negative frequencies
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5
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641
|
November 20, 2023
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SMD Solvation Model
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2
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313
|
November 19, 2023
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Symmetry of EOM-EE(EA)-CCSD
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9
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2109
|
November 17, 2023
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Comparing EE and EA for EOM-XX-CCSD and open-shell doublets
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18
|
1937
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November 17, 2023
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Double hybrid density functional for excited state
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2
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288
|
November 16, 2023
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Negative contribution in RAS-SF wavefunction decomposition
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1
|
332
|
November 2, 2023
|
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Could not open file for read/write in NewFileMan
|
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2
|
294
|
November 16, 2023
|
|
How to run again the stopped calculation
|
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2
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350
|
November 14, 2023
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Problem with generating cube density files
|
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7
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449
|
November 14, 2023
|
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MECP between the T2 and T3 states
|
|
1
|
259
|
November 14, 2023
|
|
For two identical atoms, how to use an all electron basis set for one atom and a pseudopotential(ECP) for the other atom
|
|
1
|
430
|
November 13, 2023
|
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Unreasonable geometry of E-stillbene with DFT
|
|
11
|
319
|
November 13, 2023
|
|
Convergence fails when calculating integrals of charge transfer between more than two molecules
|
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7
|
365
|
November 11, 2023
|
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Errors with jobs run on quaternary basis sets
|
|
3
|
296
|
November 10, 2023
|
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How to compute Two-photon absorption cross-sections with ADC(2)/ADC(3) methods?
|
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9
|
721
|
November 10, 2023
|
|
How to generate NTO cube files for EOM-EE calculations?
|
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2
|
481
|
November 9, 2023
|
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M06-2X for Li ion
|
|
3
|
329
|
November 8, 2023
|
|
NTO analysis of diabatic states
|
|
7
|
390
|
November 7, 2023
|
|
Feeding ezDyson with DFT orbitals
|
|
0
|
297
|
November 6, 2023
|
|
XSAPT for open shell systems?
|
|
1
|
270
|
November 5, 2023
|
|
Weird Results in CDFT-CI
|
|
4
|
319
|
October 31, 2023
|
|
Limited support for analytic Hessians in Q-Chem
|
|
8
|
423
|
October 31, 2023
|
|
Two particle density matrix from ccsd(t) calculation
|
|
6
|
385
|
October 30, 2023
|
|
TDNonEq keyword
|
|
9
|
375
|
October 30, 2023
|