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SS(V)PE input question
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4
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1092
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December 14, 2021
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Triplet excited state with SA-SF-DFT
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9
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2707
|
December 12, 2021
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Race Issues On multi-core systems
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2
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770
|
December 11, 2021
|
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Herzberg-Teller term
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2
|
948
|
December 10, 2021
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HSE06 functional
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1
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750
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December 10, 2021
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|
Restarting calculations and performing multi-step jobs
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5
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5472
|
December 9, 2021
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|
Webinar 59 by David Casanova: Restricted Active Space CI family of methods in Q-Chem
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0
|
1190
|
November 22, 2021
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|
Manual specification of DH-functionals
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8
|
2080
|
December 2, 2021
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Editing a post's subject
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5
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1184
|
December 1, 2021
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Restarting finite difference frequency jobs
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2
|
1411
|
November 29, 2021
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|
Is it possible to print the 2-RDM with Q-Chem?
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3
|
1061
|
November 29, 2021
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|
SCF energy going up in the initial iterations
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3
|
1798
|
November 26, 2021
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|
Problem with TDDFT excited state frequencies
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4
|
1380
|
November 22, 2021
|
|
EOM-CCSD Natural Transition Orbitals
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|
6
|
2078
|
November 20, 2021
|
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How to subtract cube files of electron density generated by QChem?
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6
|
2487
|
November 15, 2021
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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
|
5465
|
November 13, 2021
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NBO 6 Hanging, It is
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13
|
1430
|
November 12, 2021
|
|
Reading wavefunction
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|
6
|
1316
|
November 10, 2021
|
|
Can't calculate more states using eom-sf-ccsd calculation in Q-Chem 5.4.0
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4
|
1596
|
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
|
1040
|
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
|
1147
|
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
|
2380
|
November 2, 2021
|
|
Electron Coupling between Xe+ and F-
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1
|
851
|
October 29, 2021
|
|
Trans_Enable -1 does not create any files
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|
4
|
770
|
October 28, 2021
|
|
The external force is not applied successfully in geometry optimation
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4
|
828
|
October 27, 2021
|
|
PCM Dummy Cavities
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|
14
|
2068
|
October 24, 2021
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Q-Chem on M1 processors
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13
|
1990
|
October 21, 2021
|
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EDA fatal error in some path
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6
|
2056
|
October 18, 2021
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General questions regarding EOM-CCSD calculations
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|
2
|
1213
|
October 18, 2021
|
|
FNO Approach for the Non Hartree-Fock Orbital
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|
2
|
826
|
October 17, 2021
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