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When I attempt to run a ZCASSCF calculation on H2O + F, after a few iterations, I get the error.
```
3 0 -175.51133581 2.87e-06 14.11
3 1 -175.51133581 …
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### Environment
Kupfer Version: git v314.r0.g3c78c181-1
Window Manager: Mutter
Desktop Environment: Gnome Shell 3.22
Linux Distribution: Arch Linux
### Actual Behaviour
When I try to execu…
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I was recently attempting to create a simple molecule to optimize with relativistic MRCI using an external optimizer (PSI4). I have tried different variants of small molecules, and often get the messa…
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****\* BlueSky Open ATM simulator *****
Distributed under GNU General Public License v3
Reading config from settings.cfg
Using Qt4 for windows and widgets
Initializing multi-process simulation
QG…
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Hello,
I would like to know if, it is possible to print the 1-RDM/2-RDM spin free, or at least the 2-RDM spin free for the following methods CASPT2, NEVPT2 or MRCI ? also, it is possible to print the…
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The testsuite does not cover CASPT2 (or any other SMITH3-based method). The following `lif_svp_caspt2.json` (adopted from `lif_svp_cas22.json`) works for me:
```
{ "bagel" : [
{
"title" : "molecul…
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When I run `python driver.py` in `ray/examples/lbfgs` on Mac OS X, the application runs successfully and as it exits, it prints the following message.
```
Exception UnboundLocalError: UnboundLocalErr…
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Hi Sebastian,
I'm trying to do a DMRG-CI calculation with 22 electrons in 22 orbitals. I used both Block and CheMPS2. In Block, I have an energy of -4686.37279 Ha, while in CheMPS2 I only got -4686.1…
quanp updated
8 years ago
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Lingering issues for finalizing CheMPS2:
- [ ] Make sure can detect Debian installation of CheMPS2 in "list of files" https://packages.debian.org/sid/libchemps2-dev
- [ ] make up new conda package
- …
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So the CheMPS2 tests have never run for me with Intel compilers/MKL math. Usually 7 & 13 pass and all the rest segfault. Vexing, but normal. (Note that I've never had these problems with CheMPS2 w/i P…