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Constraints as relations between values
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|
1
|
655
|
June 2, 2023
|
|
Raman Spectra Specific orientation
|
|
3
|
1308
|
June 1, 2023
|
|
Error on out-of-memory handler
|
|
5
|
2761
|
May 31, 2023
|
|
Memory usage with DFT opt + Solvation
|
|
16
|
3520
|
May 28, 2023
|
|
RAS_FRAG_SETS Usage
|
|
5
|
1583
|
May 27, 2023
|
|
Webinar 48 by Diptarka Hait: OO-DFT for Core-level Excitations and Applications to Molecular Symmetry Breaking
|
|
0
|
812
|
May 25, 2023
|
|
Imaginary RPA root detected
|
|
3
|
1677
|
May 24, 2023
|
|
User defined basis set (gen, $basis)
|
|
1
|
845
|
May 24, 2023
|
|
Modeling antiferromagnetic coupling in QChem
|
|
3
|
930
|
May 23, 2023
|
|
Optimization using gen basis set failing before SCF calculation
|
|
6
|
935
|
May 22, 2023
|
|
Constructing CHARMM input for QM/MM
|
|
3
|
1119
|
May 19, 2023
|
|
Excited state energy - TDDFT/PCM
|
|
6
|
3387
|
May 18, 2023
|
|
Vertical excitation energies and Noneq PCM
|
|
8
|
1026
|
May 17, 2023
|
|
How to get oscillator strength EOM-CCSD
|
|
5
|
1712
|
May 4, 2023
|
|
Problem with geometry optimization while using constrained DFT
|
|
8
|
2268
|
May 3, 2023
|
|
Scan printing unexpected energies
|
|
3
|
802
|
May 1, 2023
|
|
The error about the .out file "Error in gen_scfman"
|
|
3
|
2321
|
April 28, 2023
|
|
How to generate wfn file with ECP
|
|
6
|
3003
|
April 27, 2023
|
|
How to set spin number in CDFT?
|
|
1
|
824
|
April 24, 2023
|
|
Calculation of Van der Vaals Volume
|
|
1
|
796
|
April 24, 2023
|
|
Optimization error
|
|
1
|
1168
|
April 21, 2023
|
|
TDDFT Excitation Energies
|
|
1
|
1021
|
April 18, 2023
|
|
Rigid PES Scan for ground and excited states
|
|
3
|
1135
|
April 7, 2023
|
|
Harmonic frequencies for excited states using EOM-CCSD
|
|
2
|
830
|
March 29, 2023
|
|
Parellel execution of SGM-QLS calculations
|
|
0
|
808
|
March 28, 2023
|
|
Choosing EOM reference SCF states
|
|
7
|
1435
|
March 24, 2023
|
|
Symmetry assignment of spin-flip states in EOM
|
|
3
|
979
|
March 24, 2023
|
|
Solvent optimization using NoneqGrad
|
|
1
|
764
|
March 23, 2023
|
|
Using IQmol with Qchem server for education
|
|
1
|
812
|
March 23, 2023
|
|
Irc set? rpath?
|
|
1
|
885
|
March 20, 2023
|