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Hello,
when Gaussian is called with `iop(7/33=1)` it also return the transition dipole moment for the normal modes. Maybe cclib can include parsing? Currently I use my own parsing, the section for …
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It seems that the transitive dependencies of the build process are incompatible with newer glibc versions (including on the latest Fedora).
Here's a Dockerfile that works for me, in the parent dire…
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```
These are my SDP outputs:
LOCAL:
v=0
o=3686278856 0 0 IN IP4 10.0.0.27
s=Session SIP/SDP
c=IN IP4 10.0.0.27
t=0 0
a=rtpmap:8 PCMA/8000/1
a=rtpmap:18 G729/8000/1
a=fmtp:18 annexb=no
a=rtpmap:0 PCM…
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A key component of the schema which we have not hit on too much so far is the return of orbitals/densities/eigenvalues for visualization and passing data between programs. I would like to push the dis…
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Just tested a TDDFT calculation with ORCA 4.2.0 The excited state energies and oscillator strengths are present in the output dict, but the excited state energies are in rather arbitrary units of `cm^…
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(I'll submit a PR)
Using `dune utop` in an opam switch that has `tsdl` on Windows results in:
```text
Fatal error: exception Dl.DL_error("dlsym: no such symbol: \"SDL_GetError\"")
```
That …
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This is needed on Debian and should not do any harm on CentOS, but the configure script should really be handling this sort of thing.
euanh updated
11 years ago
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Hi,
The following input,
```bash
➜ h2 git:(master) ✗ cat opt+freq.inp
! revPBE D4 gCP(DFT/TZ) def2-TZVP Opt Freq TightOpt TightSCF Grid4 FinalGrid5 LargePrint
*xyz 0 1
H 0 0 0
H 0 0 1
…
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```
These are my SDP outputs:
LOCAL:
v=0
o=3686278856 0 0 IN IP4 10.0.0.27
s=Session SIP/SDP
c=IN IP4 10.0.0.27
t=0 0
a=rtpmap:8 PCMA/8000/1
a=rtpmap:18 G729/8000/1
a=fmtp:18 annexb=no
a=rtpmap:0 PCM…
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Hi,
It seems to me that cclib can't read dispersion corrections from ORCA logfiles (#660, #664 and #418 are related to this). But this happens in general with any added correction to the SCF energi…