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Is there a way to get Raman intensities in a form appropriate for a Molden or Avogadro input file
|
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4
|
97
|
June 27, 2020
|
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Problem building Psi4-1.4
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5
|
120
|
June 27, 2020
|
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Difficulties converging UKS energies
|
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3
|
104
|
April 27, 2020
|
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Definition of atomic orbital
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4
|
75
|
June 26, 2020
|
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Problem with building Psi4-1.3
|
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13
|
812
|
April 26, 2020
|
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Error for sapt dmp2 calculation
|
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8
|
178
|
April 22, 2020
|
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Psi4 and AMBER conflict [ different python in different places ]
|
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4
|
101
|
April 14, 2020
|
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Interface with MRCC
|
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7
|
96
|
April 14, 2020
|
|
How to access PubChem from python modules
|
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5
|
83
|
June 10, 2020
|
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Vibration Data To Molden
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2
|
91
|
April 11, 2020
|
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I couldn' t optimize my molecule [version: 1.3.2]
|
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11
|
149
|
June 7, 2020
|
|
Atomic Forces from Electron Density
|
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13
|
187
|
April 8, 2020
|
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Segmentation fault when using a wavefunction from file
|
|
9
|
103
|
April 8, 2020
|
|
**Fatal Error: SCF::DF: Disk based algorithm requires
|
|
4
|
519
|
April 7, 2020
|
|
When I used psi4 for sapt calculation, the calculation was interrupted?
|
|
10
|
134
|
April 6, 2020
|
|
Where was psi4 installed?
|
|
7
|
147
|
April 6, 2020
|
|
Running without WSL
|
|
3
|
72
|
April 5, 2020
|
|
Getting wavefunction object from file
|
|
6
|
68
|
June 4, 2020
|
|
How to Calculate ESP Charges with DFT/6,311G++(2d,2p)?
|
|
12
|
255
|
June 4, 2020
|
|
DFT SCF not converging
|
|
13
|
117
|
June 4, 2020
|
|
Error in running on centos (undefinted name ‘true’)
|
|
4
|
77
|
April 4, 2020
|
|
Lambda-CCSD(T) Density
|
|
10
|
83
|
June 3, 2020
|
|
Set GaussianShell coefficient?
|
|
5
|
97
|
April 3, 2020
|
|
Obtaining IP/EA using EOM-CC
|
|
2
|
87
|
April 2, 2020
|
|
DETCI finds an "extra" excited state
|
|
2
|
72
|
April 2, 2020
|
|
Frequency calculations result in `<built-in method X of PyCapsule object at Y> returned NULL without setting an error`
|
|
38
|
610
|
April 2, 2020
|
|
Embarrasingly parallel job
|
|
4
|
104
|
March 31, 2020
|
|
Multiple calls of psi4.properties at cc level
|
|
3
|
336
|
March 31, 2020
|
|
How to setup a dihedral scan
|
|
4
|
2131
|
March 31, 2020
|
|
SAPT0 with bsse_type=['cp'] is not working
|
|
8
|
110
|
March 30, 2020
|
