|
Is SOC calculation running in parallel or serial?
|
|
1
|
713
|
June 6, 2023
|
|
FED calculation on RAS-SF
|
|
0
|
626
|
June 4, 2023
|
|
ADC(2) calculation error
|
|
2
|
618
|
June 3, 2023
|
|
SOC calculation on EOM-CCSD
|
|
4
|
798
|
June 3, 2023
|
|
Spin-flip CI input and EOM-SF irrep
|
|
1
|
837
|
June 3, 2023
|
|
Constraints as relations between values
|
|
1
|
507
|
June 2, 2023
|
|
Raman Spectra Specific orientation
|
|
3
|
973
|
June 1, 2023
|
|
Error on out-of-memory handler
|
|
5
|
2049
|
May 31, 2023
|
|
Memory usage with DFT opt + Solvation
|
|
16
|
1854
|
May 28, 2023
|
|
RAS_FRAG_SETS Usage
|
|
5
|
1370
|
May 27, 2023
|
|
Webinar 48 by Diptarka Hait: OO-DFT for Core-level Excitations and Applications to Molecular Symmetry Breaking
|
|
0
|
651
|
May 25, 2023
|
|
Imaginary RPA root detected
|
|
3
|
1282
|
May 24, 2023
|
|
User defined basis set (gen, $basis)
|
|
1
|
673
|
May 24, 2023
|
|
Modeling antiferromagnetic coupling in QChem
|
|
3
|
721
|
May 23, 2023
|
|
Optimization using gen basis set failing before SCF calculation
|
|
6
|
691
|
May 22, 2023
|
|
Constructing CHARMM input for QM/MM
|
|
3
|
933
|
May 19, 2023
|
|
Excited state energy - TDDFT/PCM
|
|
6
|
2166
|
May 18, 2023
|
|
Vertical excitation energies and Noneq PCM
|
|
8
|
771
|
May 17, 2023
|
|
How to get oscillator strength EOM-CCSD
|
|
5
|
1315
|
May 4, 2023
|
|
Problem with geometry optimization while using constrained DFT
|
|
8
|
1794
|
May 3, 2023
|
|
Scan printing unexpected energies
|
|
3
|
601
|
May 1, 2023
|
|
The error about the .out file "Error in gen_scfman"
|
|
3
|
1974
|
April 28, 2023
|
|
How to generate wfn file with ECP
|
|
6
|
2065
|
April 27, 2023
|
|
How to set spin number in CDFT?
|
|
1
|
658
|
April 24, 2023
|
|
Calculation of Van der Vaals Volume
|
|
1
|
629
|
April 24, 2023
|
|
Optimization error
|
|
1
|
948
|
April 21, 2023
|
|
TDDFT Excitation Energies
|
|
1
|
785
|
April 18, 2023
|
|
Rigid PES Scan for ground and excited states
|
|
3
|
935
|
April 7, 2023
|
|
Harmonic frequencies for excited states using EOM-CCSD
|
|
2
|
645
|
March 29, 2023
|
|
Parellel execution of SGM-QLS calculations
|
|
0
|
643
|
March 28, 2023
|