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Herzberg-Teller term
|
|
2
|
728
|
December 10, 2021
|
|
HSE06 functional
|
|
1
|
629
|
December 10, 2021
|
|
Manual specification of DH-functionals
|
|
8
|
1700
|
December 2, 2021
|
|
Restarting finite difference frequency jobs
|
|
2
|
1187
|
November 29, 2021
|
|
Is it possible to print the 2-RDM with Q-Chem?
|
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3
|
855
|
November 29, 2021
|
|
SCF energy going up in the initial iterations
|
|
3
|
1497
|
November 26, 2021
|
|
Problem with TDDFT excited state frequencies
|
|
4
|
1151
|
November 22, 2021
|
|
EOM-CCSD Natural Transition Orbitals
|
|
6
|
1830
|
November 20, 2021
|
|
How to subtract cube files of electron density generated by QChem?
|
|
6
|
2087
|
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
|
4410
|
November 13, 2021
|
|
NBO 6 Hanging, It is
|
|
13
|
1113
|
November 12, 2021
|
|
Reading wavefunction
|
|
6
|
1101
|
November 10, 2021
|
|
Can't calculate more states using eom-sf-ccsd calculation in Q-Chem 5.4.0
|
|
4
|
1356
|
November 9, 2021
|
|
Calculate the adiabatic excitation energy difference between two state, Electronic Transition Dipole Emission(ETDE) andElectronic Transition Dipole Absorption (EDMA)
|
|
5
|
2000
|
November 2, 2021
|
|
Electron Coupling between Xe+ and F-
|
|
1
|
741
|
October 29, 2021
|
|
Trans_Enable -1 does not create any files
|
|
4
|
663
|
October 28, 2021
|
|
The external force is not applied successfully in geometry optimation
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|
4
|
708
|
October 27, 2021
|
|
PCM Dummy Cavities
|
|
14
|
1606
|
October 24, 2021
|
|
Q-Chem on M1 processors
|
|
13
|
1535
|
October 21, 2021
|
|
EDA fatal error in some path
|
|
6
|
1808
|
October 18, 2021
|
|
General questions regarding EOM-CCSD calculations
|
|
2
|
963
|
October 18, 2021
|
|
FNO Approach for the Non Hartree-Fock Orbital
|
|
2
|
699
|
October 17, 2021
|
|
Cartesian Hessian on HESS file Incompatible with Current System
|
|
7
|
941
|
October 15, 2021
|
|
Ways to deal with non convergence in optimizing the structure and get the maximum optimization cycle
|
|
2
|
1400
|
October 15, 2021
|
|
FSSH Hopping probability between states
|
|
5
|
804
|
October 13, 2021
|
|
Issues when printing cube files
|
|
2
|
795
|
October 11, 2021
|
|
TDDFT cis energy converg not met
|
|
11
|
1594
|
October 4, 2021
|
|
QM/MM Input Builder
|
|
4
|
1143
|
September 29, 2021
|
|
Fine and ultrafine grid
|
|
1
|
969
|
September 24, 2021
|
|
Fchk format options
|
|
3
|
1841
|
September 24, 2021
|