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Geometry optimization with constrained DFT
|
|
14
|
2412
|
August 20, 2022
|
|
BASIS2 Job does not use gpus
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|
5
|
403
|
August 19, 2022
|
|
Feature Request
|
|
0
|
343
|
August 18, 2022
|
|
Problem with MECP for the ground states
|
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5
|
825
|
August 18, 2022
|
|
CC calculations diverge on small systems
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|
5
|
759
|
August 17, 2022
|
|
Large number of imaginary frequencies in excited state geometry
|
|
6
|
846
|
August 17, 2022
|
|
NBO executable for QChem
|
|
5
|
593
|
August 10, 2022
|
|
Wavefunction overlap matrix
|
|
0
|
607
|
August 10, 2022
|
|
Availability of methods
|
|
1
|
516
|
August 9, 2022
|
|
Time-consuming frequency calculations with Q-chem
|
|
6
|
794
|
August 9, 2022
|
|
Force_field_params section
|
|
1
|
690
|
August 6, 2022
|
|
X2C @ DFT @ EPR-RG-Tensor
|
|
3
|
753
|
August 1, 2022
|
|
Print molden file each MD step
|
|
3
|
634
|
July 26, 2022
|
|
A definition file with pebitde
|
|
3
|
394
|
July 19, 2022
|
|
CAS-SCF: state-averaged and state selection
|
|
5
|
1093
|
July 18, 2022
|
|
State-Average CASSCF
|
|
2
|
1258
|
July 15, 2022
|
|
Rem variable generated by Q-Chem/CHARMM interface unrecognized by Q-Chem
|
|
4
|
677
|
July 13, 2022
|
|
Running to find Minimum Energy
|
|
2
|
492
|
July 11, 2022
|
|
Electron Density of State
|
|
4
|
606
|
July 6, 2022
|
|
CVS_IP_ALPHA/BETA keyword seems missing
|
|
3
|
585
|
June 22, 2022
|
|
Calculation aborted on Linux machine
|
|
2
|
561
|
June 21, 2022
|
|
TD-DFT and OpenMP
|
|
7
|
1237
|
June 19, 2022
|
|
Combine Spin-Flip TDDFT with Surface-Hopping
|
|
1
|
559
|
June 15, 2022
|
|
SF-TDDFT optimization job
|
|
6
|
1064
|
June 15, 2022
|
|
AFSSH-NAMD calculation between ground state and S1 - Bad Overlap
|
|
8
|
988
|
June 8, 2022
|
|
Visualize forces from JOBTYPE = FORCE Calculation?
|
|
2
|
597
|
June 6, 2022
|
|
PCM in EOM-CCSD calculations: what does it do?
|
|
5
|
645
|
June 6, 2022
|
|
NMR calculation crashes with finer basis set
|
|
4
|
822
|
June 3, 2022
|
|
Molden input not read by Molden
|
|
3
|
688
|
May 24, 2022
|
|
Thermochemistry
|
|
4
|
1078
|
May 18, 2022
|