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Welcome to Q-Chem Talk
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1
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543
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July 1, 2020
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Electron Density of State
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1
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10
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July 1, 2022
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Trying to evaluate performance of SOC calculations in TD-DFT methods
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2
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98
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June 29, 2022
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CVS_IP_ALPHA/BETA keyword seems missing
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3
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37
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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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51
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June 21, 2022
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TD-DFT and OpenMP
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7
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319
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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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58
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June 15, 2022
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SF-TDDFT optimization job
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6
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179
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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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239
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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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54
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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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99
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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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212
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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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80
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May 24, 2022
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Thermochemistry
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4
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162
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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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86
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May 18, 2022
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State-Average CASSCF
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0
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83
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May 17, 2022
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Inquiring about EOM-CCSD calculation of ionization from excited states
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3
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86
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May 16, 2022
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SAPT calculation memory problem
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9
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104
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May 8, 2022
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Norm of OPDM Calculation
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4
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99
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May 3, 2022
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DMRG workaround
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3
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102
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May 2, 2022
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Q-Chem fatal error
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4
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107
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May 2, 2022
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OPLSAA andheroget t
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5
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262
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April 28, 2022
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Memory Error with Constrained Optimization
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4
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105
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April 27, 2022
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Fukui matrix formation and diagonalization
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10
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118
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April 26, 2022
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If IQmol takes long to load on a Mac
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1
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314
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April 25, 2022
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The Q-Chem + BrianQC performance…
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0
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105
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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
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107
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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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86
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April 20, 2022
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ONIOM-Generating Big Structures
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1
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98
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April 15, 2022
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CDFT-CI crashes for charged separated states
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2
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94
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April 13, 2022
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