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Triplet excited state with SA-SF-DFT
|
|
9
|
3428
|
December 12, 2021
|
|
Race Issues On multi-core systems
|
|
2
|
959
|
December 11, 2021
|
|
Herzberg-Teller term
|
|
2
|
1327
|
December 10, 2021
|
|
HSE06 functional
|
|
1
|
928
|
December 10, 2021
|
|
Manual specification of DH-functionals
|
|
8
|
2690
|
December 2, 2021
|
|
Is it possible to print the 2-RDM with Q-Chem?
|
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3
|
1354
|
November 29, 2021
|
|
SCF energy going up in the initial iterations
|
|
3
|
2366
|
November 26, 2021
|
|
Problem with TDDFT excited state frequencies
|
|
4
|
1735
|
November 22, 2021
|
|
EOM-CCSD Natural Transition Orbitals
|
|
6
|
2527
|
November 20, 2021
|
|
How to subtract cube files of electron density generated by QChem?
|
|
6
|
3166
|
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
|
9423
|
November 13, 2021
|
|
NBO 6 Hanging, It is
|
|
13
|
1957
|
November 12, 2021
|
|
Reading wavefunction
|
|
6
|
1675
|
November 10, 2021
|
|
Can't calculate more states using eom-sf-ccsd calculation in Q-Chem 5.4.0
|
|
4
|
1950
|
November 9, 2021
|
|
Calculate the adiabatic excitation energy difference between two state, Electronic Transition Dipole Emission(ETDE) andElectronic Transition Dipole Absorption (EDMA)
|
|
5
|
3042
|
November 2, 2021
|
|
Electron Coupling between Xe+ and F-
|
|
1
|
1059
|
October 29, 2021
|
|
Trans_Enable -1 does not create any files
|
|
4
|
1024
|
October 28, 2021
|
|
The external force is not applied successfully in geometry optimation
|
|
4
|
1054
|
October 27, 2021
|
|
PCM Dummy Cavities
|
|
14
|
2582
|
October 24, 2021
|
|
Q-Chem on M1 processors
|
|
13
|
2533
|
October 21, 2021
|
|
EDA fatal error in some path
|
|
6
|
2434
|
October 18, 2021
|
|
General questions regarding EOM-CCSD calculations
|
|
2
|
1745
|
October 18, 2021
|
|
FNO Approach for the Non Hartree-Fock Orbital
|
|
2
|
1041
|
October 17, 2021
|
|
Cartesian Hessian on HESS file Incompatible with Current System
|
|
7
|
1489
|
October 15, 2021
|
|
Ways to deal with non convergence in optimizing the structure and get the maximum optimization cycle
|
|
2
|
2285
|
October 15, 2021
|
|
FSSH Hopping probability between states
|
|
5
|
1292
|
October 13, 2021
|
|
Issues when printing cube files
|
|
2
|
1345
|
October 11, 2021
|
|
TDDFT cis energy converg not met
|
|
11
|
2612
|
October 4, 2021
|
|
QM/MM Input Builder
|
|
4
|
1736
|
September 29, 2021
|
|
Fine and ultrafine grid
|
|
1
|
1536
|
September 24, 2021
|