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A definition file with pebitde
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3
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759
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July 19, 2022
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CAS-SCF: state-averaged and state selection
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5
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2408
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July 18, 2022
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State-Average CASSCF
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2
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2625
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July 15, 2022
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Rem variable generated by Q-Chem/CHARMM interface unrecognized by Q-Chem
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4
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1149
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July 13, 2022
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Running to find Minimum Energy
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2
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863
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July 11, 2022
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Electron Density of State
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4
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1055
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July 6, 2022
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CVS_IP_ALPHA/BETA keyword seems missing
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3
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942
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June 22, 2022
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Calculation aborted on Linux machine
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2
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958
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June 21, 2022
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TD-DFT and OpenMP
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7
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2033
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June 19, 2022
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Combine Spin-Flip TDDFT with Surface-Hopping
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1
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1119
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June 15, 2022
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SF-TDDFT optimization job
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6
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1994
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June 15, 2022
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AFSSH-NAMD calculation between ground state and S1 - Bad Overlap
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8
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1751
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June 8, 2022
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Visualize forces from JOBTYPE = FORCE Calculation?
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2
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1035
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June 6, 2022
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PCM in EOM-CCSD calculations: what does it do?
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5
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1330
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June 6, 2022
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NMR calculation crashes with finer basis set
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4
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1273
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June 3, 2022
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Molden input not read by Molden
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3
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1414
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May 24, 2022
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Thermochemistry
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4
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1749
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May 18, 2022
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QM-MM QChem calculation stops without error
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3
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1316
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May 18, 2022
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Inquiring about EOM-CCSD calculation of ionization from excited states
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3
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1174
|
May 16, 2022
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SAPT calculation memory problem
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9
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1245
|
May 8, 2022
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Norm of OPDM Calculation
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4
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1188
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May 3, 2022
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DMRG workaround
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3
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1036
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May 2, 2022
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Q-Chem fatal error
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4
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1683
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May 2, 2022
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OPLSAA andheroget t
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5
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1194
|
April 28, 2022
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Memory Error with Constrained Optimization
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4
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1121
|
April 27, 2022
|
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Fukui matrix formation and diagonalization
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10
|
1290
|
April 26, 2022
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If IQmol takes long to load on a Mac
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1
|
1149
|
April 25, 2022
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|
The Q-Chem + BrianQC performance…
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0
|
796
|
April 24, 2022
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How does QChem calculate the number of basis functions to be used per atom?
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8
|
7547
|
April 22, 2022
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MOs and occupations for a calculated spin-flip TD-DFT singlet ground state?
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3
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1980
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April 20, 2022
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