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Working with FCHK files generated by Q-chem
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2
|
4286
|
February 15, 2021
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Symmetry and Spin-Orbit Couplings using TD-DFT: Si5H12 vs Si4GeH12
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5
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2472
|
February 12, 2021
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Atomic orbital information in population analysis
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5
|
2860
|
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
|
2791
|
February 9, 2021
|
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Insufficient memory for semidirect MP2
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4
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2799
|
February 5, 2021
|
|
Root-following algorithm in EOM?
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1
|
947
|
February 4, 2021
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|
How are densities (and spin densities) plotted in EOM calculations?
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3
|
1418
|
February 4, 2021
|
|
Understanding excited states degeneracies in TD-DFT calculations
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3
|
2339
|
January 29, 2021
|
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Frozen energy decomposition with ALMO-EDA(solv)
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3
|
1042
|
January 25, 2021
|
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Specify "Unrestricted" for calculation with odd number of electrons
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3
|
1988
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January 23, 2021
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|
wB97M-(2) calculation failed
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10
|
2433
|
January 21, 2021
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PURECART flag in Qchem
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4
|
2315
|
January 19, 2021
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|
SMD: Unrecognized solvent
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2
|
1314
|
January 19, 2021
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Problem with user-defined force field
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3
|
1396
|
January 6, 2021
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Manual specification of double hybrids
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3
|
1600
|
January 2, 2021
|
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wB97X-D gave different energy by QChem
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3
|
2326
|
December 30, 2020
|
|
Running QM/MM via NAMD
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0
|
1278
|
December 24, 2020
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|
ESP_CHARGES in Q-Chem
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5
|
2234
|
December 23, 2020
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Optimization with constraint to hold atoms on a plane
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3
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1654
|
December 10, 2020
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Plot both alpha and beta molecular orbitals as cube files
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1
|
935
|
December 7, 2020
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|
Webinar 43 by Felix Plasser: New Analysis Tools for Excited-State Quantum Chemistry: The libwfa Library in Q-Chem
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3
|
2230
|
December 6, 2020
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Orbital concepts in quantum chemistry
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0
|
1511
|
December 6, 2020
|
|
Failed to check the license
|
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2
|
1706
|
December 5, 2020
|
|
Is it valid to use MOs other than canonical HF orbitals to run EOM-CC calculations
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4
|
2511
|
December 3, 2020
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|
Webinar 46 Wormit Award Mini-Symposium by PAVEL POKHILKO and YUEZHI MAO
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1
|
1390
|
December 3, 2020
|
|
Problem when zsh source qcenv.sh file
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2
|
1058
|
November 30, 2020
|
|
Missing output files with transmission calculation
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5
|
1727
|
November 25, 2020
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|
Compute E-field at nuclear positions
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|
1
|
1001
|
November 24, 2020
|
|
Ssh connection from IQmol on Mac
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|
5
|
2069
|
November 19, 2020
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Molden file for an excited state
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|
5
|
2241
|
November 17, 2020
|