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RAS-2SF Exciton decomposition
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3
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1871
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December 15, 2021
|
|
SS(V)PE input question
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4
|
989
|
December 14, 2021
|
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Triplet excited state with SA-SF-DFT
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9
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2423
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December 12, 2021
|
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Race Issues On multi-core systems
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2
|
724
|
December 11, 2021
|
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Herzberg-Teller term
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2
|
855
|
December 10, 2021
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HSE06 functional
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1
|
692
|
December 10, 2021
|
|
Restarting calculations and performing multi-step jobs
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|
5
|
5191
|
December 9, 2021
|
|
Webinar 59 by David Casanova: Restricted Active Space CI family of methods in Q-Chem
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0
|
1113
|
November 22, 2021
|
|
Manual specification of DH-functionals
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|
8
|
1862
|
December 2, 2021
|
|
Editing a post's subject
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5
|
1117
|
December 1, 2021
|
|
Restarting finite difference frequency jobs
|
|
2
|
1301
|
November 29, 2021
|
|
Is it possible to print the 2-RDM with Q-Chem?
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|
3
|
942
|
November 29, 2021
|
|
SCF energy going up in the initial iterations
|
|
3
|
1652
|
November 26, 2021
|
|
Problem with TDDFT excited state frequencies
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|
4
|
1244
|
November 22, 2021
|
|
EOM-CCSD Natural Transition Orbitals
|
|
6
|
1956
|
November 20, 2021
|
|
How to subtract cube files of electron density generated by QChem?
|
|
6
|
2274
|
November 15, 2021
|
|
SCF not convergence, I can't optimize my structure in solution environment which was optimized in vacuum
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16
|
4883
|
November 13, 2021
|
|
NBO 6 Hanging, It is
|
|
13
|
1300
|
November 12, 2021
|
|
Reading wavefunction
|
|
6
|
1198
|
November 10, 2021
|
|
Can't calculate more states using eom-sf-ccsd calculation in Q-Chem 5.4.0
|
|
4
|
1489
|
November 9, 2021
|
|
Webinar 56 by Martin Head-Gordon: Evaluating Oxidation States in Challenging Organometallic Complexes: What are the Electrons Doing?
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|
0
|
961
|
August 16, 2021
|
|
Webinar 57 by Eugene DePrince: Reduced-density-matrix-based methods in Q-Chem for strongly-correlated electrons
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|
0
|
1077
|
September 15, 2021
|
|
Calculate the adiabatic excitation energy difference between two state, Electronic Transition Dipole Emission(ETDE) andElectronic Transition Dipole Absorption (EDMA)
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|
5
|
2183
|
November 2, 2021
|
|
Electron Coupling between Xe+ and F-
|
|
1
|
801
|
October 29, 2021
|
|
Trans_Enable -1 does not create any files
|
|
4
|
718
|
October 28, 2021
|
|
The external force is not applied successfully in geometry optimation
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|
4
|
776
|
October 27, 2021
|
|
PCM Dummy Cavities
|
|
14
|
1725
|
October 24, 2021
|
|
Q-Chem on M1 processors
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|
13
|
1672
|
October 21, 2021
|
|
EDA fatal error in some path
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|
6
|
1968
|
October 18, 2021
|
|
General questions regarding EOM-CCSD calculations
|
|
2
|
1091
|
October 18, 2021
|