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Problem with MECP for the ground states
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5
|
1744
|
August 18, 2022
|
|
CC calculations diverge on small systems
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5
|
2172
|
August 17, 2022
|
|
Large number of imaginary frequencies in excited state geometry
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6
|
1846
|
August 17, 2022
|
|
NBO executable for QChem
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5
|
1212
|
August 10, 2022
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Wavefunction overlap matrix
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0
|
1154
|
August 10, 2022
|
|
Availability of methods
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1
|
1003
|
August 9, 2022
|
|
Time-consuming frequency calculations with Q-chem
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6
|
1794
|
August 9, 2022
|
|
Force_field_params section
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|
1
|
1245
|
August 6, 2022
|
|
X2C @ DFT @ EPR-RG-Tensor
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3
|
1600
|
August 1, 2022
|
|
Print molden file each MD step
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3
|
1201
|
July 26, 2022
|
|
A definition file with pebitde
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3
|
812
|
July 19, 2022
|
|
CAS-SCF: state-averaged and state selection
|
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5
|
2519
|
July 18, 2022
|
|
State-Average CASSCF
|
|
2
|
2732
|
July 15, 2022
|
|
Rem variable generated by Q-Chem/CHARMM interface unrecognized by Q-Chem
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4
|
1209
|
July 13, 2022
|
|
Running to find Minimum Energy
|
|
2
|
914
|
July 11, 2022
|
|
Electron Density of State
|
|
4
|
1126
|
July 6, 2022
|
|
CVS_IP_ALPHA/BETA keyword seems missing
|
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3
|
995
|
June 22, 2022
|
|
Calculation aborted on Linux machine
|
|
2
|
1020
|
June 21, 2022
|
|
TD-DFT and OpenMP
|
|
7
|
2112
|
June 19, 2022
|
|
Combine Spin-Flip TDDFT with Surface-Hopping
|
|
1
|
1174
|
June 15, 2022
|
|
SF-TDDFT optimization job
|
|
6
|
2092
|
June 15, 2022
|
|
AFSSH-NAMD calculation between ground state and S1 - Bad Overlap
|
|
8
|
1836
|
June 8, 2022
|
|
Visualize forces from JOBTYPE = FORCE Calculation?
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|
2
|
1103
|
June 6, 2022
|
|
PCM in EOM-CCSD calculations: what does it do?
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|
5
|
1426
|
June 6, 2022
|
|
NMR calculation crashes with finer basis set
|
|
4
|
1334
|
June 3, 2022
|
|
Molden input not read by Molden
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|
3
|
1472
|
May 24, 2022
|
|
Thermochemistry
|
|
4
|
1814
|
May 18, 2022
|
|
QM-MM QChem calculation stops without error
|
|
3
|
1369
|
May 18, 2022
|
|
Inquiring about EOM-CCSD calculation of ionization from excited states
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|
3
|
1233
|
May 16, 2022
|
|
SAPT calculation memory problem
|
|
9
|
1331
|
May 8, 2022
|