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Vertical excitation energies and Noneq PCM
|
|
8
|
528
|
May 17, 2023
|
|
How to get oscillator strength EOM-CCSD
|
|
5
|
965
|
May 4, 2023
|
|
Problem with geometry optimization while using constrained DFT
|
|
8
|
1182
|
May 3, 2023
|
|
Scan printing unexpected energies
|
|
3
|
459
|
May 1, 2023
|
|
The error about the .out file "Error in gen_scfman"
|
|
3
|
1597
|
April 28, 2023
|
|
How to generate wfn file with ECP
|
|
6
|
1400
|
April 27, 2023
|
|
How to set spin number in CDFT?
|
|
1
|
552
|
April 24, 2023
|
|
Calculation of Van der Vaals Volume
|
|
1
|
480
|
April 24, 2023
|
|
Optimization error
|
|
1
|
787
|
April 21, 2023
|
|
TDDFT Excitation Energies
|
|
1
|
605
|
April 18, 2023
|
|
Rigid PES Scan for ground and excited states
|
|
3
|
735
|
April 7, 2023
|
|
Harmonic frequencies for excited states using EOM-CCSD
|
|
2
|
488
|
March 29, 2023
|
|
Parellel execution of SGM-QLS calculations
|
|
0
|
528
|
March 28, 2023
|
|
Choosing EOM reference SCF states
|
|
7
|
856
|
March 24, 2023
|
|
Symmetry assignment of spin-flip states in EOM
|
|
3
|
660
|
March 24, 2023
|
|
Solvent optimization using NoneqGrad
|
|
1
|
457
|
March 23, 2023
|
|
Using IQmol with Qchem server for education
|
|
1
|
444
|
March 23, 2023
|
|
Irc set? rpath?
|
|
1
|
588
|
March 20, 2023
|
|
DFT analytic frequency calculation with CPCM fails
|
|
3
|
738
|
March 18, 2023
|
|
G-CDS energies for O calculations using SMD
|
|
3
|
641
|
March 18, 2023
|
|
Best way to copy opt geomety to other job
|
|
1
|
629
|
March 18, 2023
|
|
Fixed atom and PES
|
|
1
|
475
|
March 18, 2023
|
|
Mecp point calculation
|
|
0
|
414
|
March 16, 2023
|
|
Locating transition structures using free energy
|
|
1
|
489
|
March 15, 2023
|
|
Questions regarding libwfa job control
|
|
10
|
1055
|
March 15, 2023
|
|
Help with incremental FCI (iFCI) example
|
|
1
|
563
|
March 12, 2023
|
|
Q-Chem License Query
|
|
1
|
431
|
March 9, 2023
|
|
How to obtain mass-weighted coordinate
|
|
2
|
1047
|
March 6, 2023
|
|
How to print the symmetry of molecular orbitals In the output file?
|
|
1
|
623
|
March 4, 2023
|
|
Q-Chem fatal error occurred in module progman/main.C, line 185:
|
|
1
|
712
|
March 4, 2023
|