|
Large number of imaginary frequencies in excited state geometry
|
|
6
|
1140
|
August 17, 2022
|
|
NBO executable for QChem
|
|
5
|
773
|
August 10, 2022
|
|
Wavefunction overlap matrix
|
|
0
|
801
|
August 10, 2022
|
|
Availability of methods
|
|
1
|
665
|
August 9, 2022
|
|
Time-consuming frequency calculations with Q-chem
|
|
6
|
1127
|
August 9, 2022
|
|
Force_field_params section
|
|
1
|
929
|
August 6, 2022
|
|
X2C @ DFT @ EPR-RG-Tensor
|
|
3
|
1037
|
August 1, 2022
|
|
Print molden file each MD step
|
|
3
|
869
|
July 26, 2022
|
|
A definition file with pebitde
|
|
3
|
547
|
July 19, 2022
|
|
CAS-SCF: state-averaged and state selection
|
|
5
|
1470
|
July 18, 2022
|
|
State-Average CASSCF
|
|
2
|
1702
|
July 15, 2022
|
|
Rem variable generated by Q-Chem/CHARMM interface unrecognized by Q-Chem
|
|
4
|
853
|
July 13, 2022
|
|
Running to find Minimum Energy
|
|
2
|
630
|
July 11, 2022
|
|
Electron Density of State
|
|
4
|
764
|
July 6, 2022
|
|
CVS_IP_ALPHA/BETA keyword seems missing
|
|
3
|
705
|
June 22, 2022
|
|
Calculation aborted on Linux machine
|
|
2
|
716
|
June 21, 2022
|
|
TD-DFT and OpenMP
|
|
7
|
1516
|
June 19, 2022
|
|
Combine Spin-Flip TDDFT with Surface-Hopping
|
|
1
|
750
|
June 15, 2022
|
|
SF-TDDFT optimization job
|
|
6
|
1400
|
June 15, 2022
|
|
AFSSH-NAMD calculation between ground state and S1 - Bad Overlap
|
|
8
|
1263
|
June 8, 2022
|
|
Visualize forces from JOBTYPE = FORCE Calculation?
|
|
2
|
768
|
June 6, 2022
|
|
PCM in EOM-CCSD calculations: what does it do?
|
|
5
|
918
|
June 6, 2022
|
|
NMR calculation crashes with finer basis set
|
|
4
|
1008
|
June 3, 2022
|
|
Molden input not read by Molden
|
|
3
|
996
|
May 24, 2022
|
|
Thermochemistry
|
|
4
|
1382
|
May 18, 2022
|
|
QM-MM QChem calculation stops without error
|
|
3
|
869
|
May 18, 2022
|
|
Inquiring about EOM-CCSD calculation of ionization from excited states
|
|
3
|
853
|
May 16, 2022
|
|
SAPT calculation memory problem
|
|
9
|
760
|
May 8, 2022
|
|
Norm of OPDM Calculation
|
|
4
|
885
|
May 3, 2022
|
|
DMRG workaround
|
|
3
|
799
|
May 2, 2022
|