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Calculating multiple hessians during geometry opt
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5
|
1590
|
March 5, 2021
|
|
RI-CCSD calculation crashes without any error message
|
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2
|
972
|
March 2, 2021
|
|
What functionals does Q-Chem supprot for calculation of analytical nuclear gradients of excited stated with TDDFT or TDA?
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3
|
953
|
March 2, 2021
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Relativistic methods in q-chem
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2
|
1102
|
February 22, 2021
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|
Default purecart inconsistency?
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3
|
1592
|
February 22, 2021
|
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Working with FCHK files generated by Q-chem
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2
|
4290
|
February 15, 2021
|
|
Symmetry and Spin-Orbit Couplings using TD-DFT: Si5H12 vs Si4GeH12
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5
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2474
|
February 12, 2021
|
|
Atomic orbital information in population analysis
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5
|
2864
|
February 10, 2021
|
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SCF Convergence issues when performing a TD-DFT calculation (DIIS_GDM algorithm) on silicon nanoclusters
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3
|
2794
|
February 9, 2021
|
|
Insufficient memory for semidirect MP2
|
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4
|
2805
|
February 5, 2021
|
|
Root-following algorithm in EOM?
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1
|
948
|
February 4, 2021
|
|
How are densities (and spin densities) plotted in EOM calculations?
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3
|
1420
|
February 4, 2021
|
|
Understanding excited states degeneracies in TD-DFT calculations
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3
|
2339
|
January 29, 2021
|
|
Frozen energy decomposition with ALMO-EDA(solv)
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3
|
1044
|
January 25, 2021
|
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Specify "Unrestricted" for calculation with odd number of electrons
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3
|
1990
|
January 23, 2021
|
|
wB97M-(2) calculation failed
|
|
10
|
2435
|
January 21, 2021
|
|
PURECART flag in Qchem
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|
4
|
2319
|
January 19, 2021
|
|
SMD: Unrecognized solvent
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2
|
1315
|
January 19, 2021
|
|
Problem with user-defined force field
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3
|
1398
|
January 6, 2021
|
|
Manual specification of double hybrids
|
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3
|
1601
|
January 2, 2021
|
|
wB97X-D gave different energy by QChem
|
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3
|
2328
|
December 30, 2020
|
|
ESP_CHARGES in Q-Chem
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5
|
2236
|
December 23, 2020
|
|
Plot both alpha and beta molecular orbitals as cube files
|
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1
|
939
|
December 7, 2020
|
|
Failed to check the license
|
|
2
|
1707
|
December 5, 2020
|
|
Is it valid to use MOs other than canonical HF orbitals to run EOM-CC calculations
|
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4
|
2518
|
December 3, 2020
|
|
Problem when zsh source qcenv.sh file
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2
|
1060
|
November 30, 2020
|
|
Missing output files with transmission calculation
|
|
5
|
1730
|
November 25, 2020
|
|
Compute E-field at nuclear positions
|
|
1
|
1003
|
November 24, 2020
|
|
Ssh connection from IQmol on Mac
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|
5
|
2074
|
November 19, 2020
|
|
Molden file for an excited state
|
|
5
|
2243
|
November 17, 2020
|