|
Imaginary RPA root detected
|
|
3
|
1037
|
May 24, 2023
|
|
User defined basis set (gen, $basis)
|
|
1
|
528
|
May 24, 2023
|
|
Modeling antiferromagnetic coupling in QChem
|
|
3
|
542
|
May 23, 2023
|
|
Optimization using gen basis set failing before SCF calculation
|
|
6
|
517
|
May 22, 2023
|
|
Excited state energy - TDDFT/PCM
|
|
6
|
1401
|
May 18, 2023
|
|
Vertical excitation energies and Noneq PCM
|
|
8
|
530
|
May 17, 2023
|
|
Problem with geometry optimization while using constrained DFT
|
|
8
|
1189
|
May 3, 2023
|
|
Scan printing unexpected energies
|
|
3
|
461
|
May 1, 2023
|
|
The error about the .out file "Error in gen_scfman"
|
|
3
|
1601
|
April 28, 2023
|
|
How to generate wfn file with ECP
|
|
6
|
1404
|
April 27, 2023
|
|
How to set spin number in CDFT?
|
|
1
|
553
|
April 24, 2023
|
|
Calculation of Van der Vaals Volume
|
|
1
|
481
|
April 24, 2023
|
|
Optimization error
|
|
1
|
789
|
April 21, 2023
|
|
TDDFT Excitation Energies
|
|
1
|
608
|
April 18, 2023
|
|
Rigid PES Scan for ground and excited states
|
|
3
|
737
|
April 7, 2023
|
|
Harmonic frequencies for excited states using EOM-CCSD
|
|
2
|
489
|
March 29, 2023
|
|
Parellel execution of SGM-QLS calculations
|
|
0
|
529
|
March 28, 2023
|
|
Choosing EOM reference SCF states
|
|
7
|
861
|
March 24, 2023
|
|
Symmetry assignment of spin-flip states in EOM
|
|
3
|
661
|
March 24, 2023
|
|
Solvent optimization using NoneqGrad
|
|
1
|
459
|
March 23, 2023
|
|
Using IQmol with Qchem server for education
|
|
1
|
445
|
March 23, 2023
|
|
DFT analytic frequency calculation with CPCM fails
|
|
3
|
740
|
March 18, 2023
|
|
G-CDS energies for O calculations using SMD
|
|
3
|
645
|
March 18, 2023
|
|
Fixed atom and PES
|
|
1
|
477
|
March 18, 2023
|
|
Mecp point calculation
|
|
0
|
415
|
March 16, 2023
|
|
Locating transition structures using free energy
|
|
1
|
491
|
March 15, 2023
|
|
Questions regarding libwfa job control
|
|
10
|
1061
|
March 15, 2023
|
|
Help with incremental FCI (iFCI) example
|
|
1
|
565
|
March 12, 2023
|
|
Q-Chem License Query
|
|
1
|
433
|
March 9, 2023
|
|
Q-Chem fatal error occurred in module progman/main.C, line 185:
|
|
1
|
713
|
March 4, 2023
|