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SCF not convergence, I can't optimize my structure in solution environment which was optimized in vacuum
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16
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4403
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November 13, 2021
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NBO 6 Hanging, It is
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13
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1111
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November 12, 2021
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Reading wavefunction
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6
|
1100
|
November 10, 2021
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Can't calculate more states using eom-sf-ccsd calculation in Q-Chem 5.4.0
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4
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1356
|
November 9, 2021
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Webinar 56 by Martin Head-Gordon: Evaluating Oxidation States in Challenging Organometallic Complexes: What are the Electrons Doing?
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0
|
775
|
August 16, 2021
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|
Webinar 57 by Eugene DePrince: Reduced-density-matrix-based methods in Q-Chem for strongly-correlated electrons
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0
|
878
|
September 15, 2021
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Calculate the adiabatic excitation energy difference between two state, Electronic Transition Dipole Emission(ETDE) andElectronic Transition Dipole Absorption (EDMA)
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5
|
1998
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November 2, 2021
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Electron Coupling between Xe+ and F-
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1
|
741
|
October 29, 2021
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|
Trans_Enable -1 does not create any files
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4
|
663
|
October 28, 2021
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|
The external force is not applied successfully in geometry optimation
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4
|
708
|
October 27, 2021
|
|
PCM Dummy Cavities
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14
|
1606
|
October 24, 2021
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|
Q-Chem on M1 processors
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13
|
1534
|
October 21, 2021
|
|
EDA fatal error in some path
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|
6
|
1807
|
October 18, 2021
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General questions regarding EOM-CCSD calculations
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|
2
|
963
|
October 18, 2021
|
|
FNO Approach for the Non Hartree-Fock Orbital
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2
|
699
|
October 17, 2021
|
|
Cartesian Hessian on HESS file Incompatible with Current System
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7
|
941
|
October 15, 2021
|
|
Ways to deal with non convergence in optimizing the structure and get the maximum optimization cycle
|
|
2
|
1399
|
October 15, 2021
|
|
FSSH Hopping probability between states
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|
5
|
804
|
October 13, 2021
|
|
Issues when printing cube files
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|
2
|
793
|
October 11, 2021
|
|
Webinar 58 by Tim Neudecker: Geometry optimizations and AIMD simulations of molecules under pressure
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3
|
1047
|
October 13, 2021
|
|
TDDFT cis energy converg not met
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|
11
|
1594
|
October 4, 2021
|
|
QM/MM Input Builder
|
|
4
|
1141
|
September 29, 2021
|
|
Search function?
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|
4
|
716
|
September 26, 2021
|
|
Fine and ultrafine grid
|
|
1
|
968
|
September 24, 2021
|
|
Fchk format options
|
|
3
|
1841
|
September 24, 2021
|
|
Regarding Maximum Overlap Method (MOM)
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|
1
|
725
|
September 17, 2021
|
|
Strange excitation energies from ADC(3)
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|
0
|
701
|
September 13, 2021
|
|
Parallel execution of ADC(3)
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|
2
|
815
|
September 13, 2021
|
|
Calculating electronic preparation energy using ALMO-EDA
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|
2
|
746
|
September 9, 2021
|
|
Segmetation fault error with state_analysis
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|
3
|
1452
|
September 9, 2021
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