NMR calculation for only 1 type of atom
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4
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120
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March 31, 2022
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Geometry Optimisation Problem
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3
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126
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March 31, 2022
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Error reading in TMP file 53/0 (11024)
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10
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127
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March 28, 2022
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Using QChem via IQmol
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3
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132
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March 28, 2022
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New feature request
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4
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155
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March 25, 2022
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Frequency of TDDFT optimized structure
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2
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119
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March 24, 2022
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1 particle reduced density matrices of EOM-CCSD states
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3
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253
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March 24, 2022
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Documentation for NEWTON_CG and Newton_MINRES
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6
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107
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March 23, 2022
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Q-Chem overrides number of roots to calculate in excited state AIMD
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3
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130
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March 21, 2022
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Calculations of SOC with TDDFT and a triplet ground state
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1
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166
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March 18, 2022
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Calculation of Redox state by using CDFT
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1
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121
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March 16, 2022
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How to visualize OSLO
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1
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100
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March 14, 2022
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NBO Limits - Where are they enforced
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4
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103
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March 9, 2022
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Stability Analysis Results
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12
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170
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March 8, 2022
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Gradient Not Converging-Imaginary Frequency
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5
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145
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March 7, 2022
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Warning with ECPs and SWIG PCM
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4
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121
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March 6, 2022
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Reset of DIIS subspace
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1
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122
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February 25, 2022
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TD-DFT Excited state geometry optimisations using wB97M-V - Analytical gradients
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2
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148
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February 25, 2022
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Simulation of emission spectra
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3
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153
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February 17, 2022
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TDKS job with two input pulses?
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3
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139
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February 17, 2022
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Convergence Failure in Constrained Optimization
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7
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169
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February 17, 2022
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Gibbs energy calculation
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1
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122
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February 15, 2022
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ADC(2) NAC and transition dipole moments
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3
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135
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February 14, 2022
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Problem in QMMM energy and gradient, when calculating fused cyclopropane
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1
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130
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February 14, 2022
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ADC(2) Optimization?
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1
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150
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February 9, 2022
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FileMan error: End of file reached prematurely reading FILE_OVERLAP_MATRIX
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7
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263
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February 8, 2022
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Bonded ALMO-EDA jobs failing at last step
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3
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384
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February 6, 2022
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I wander and lost around EOM calculation
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3
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174
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February 6, 2022
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Why was GPU not used for this calculation?
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4
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138
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January 31, 2022
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Outputs for examples are missing
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2
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144
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January 31, 2022
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