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                                            jxzou

PC微信显示“不支持的消息，可在手机上查看”

十分感谢！微信搜索“南开化学”，点击搜索结果中的视频号（不要点公众号那个），然后点击直播回放，任选一个视频 ![南开化学视频号_直播回放](https://user-images.githubusercontent.com/12122692/187022964-ea24c602-22e8-4390-9049-f1e3f9371be4.jpg)

I downloaded it when the link(`http://www.sunqm.net/pyscf/files/src/block-1.5.3.tar.gz`) worked some years ago. [block-1.5.3.tar.gz](https://github.com/sanshar/Block/files/10379436/block-1.5.3.tar.gz)

MKL DSYEVD error when running with twosite_truncation=heev

Thanks for your help @kommerck . I tried some options with a fixed nsweeps = 9: E = -688.897265 a.u. (using `&RASSCF` and `RGinput`) E = -688.897250 a.u. (using `&DMRGSCF`)...

MKL DSYEVD error when running with twosite_truncation=heev

Sorry for the delayed feedback. Yes, the OpenMolcas/QCMaquis is compiled with ILP64 MKL interface. I conclude this from ``` ldd rasscf.exe | grep 'lp' ldd dmrgscf.exe | grep 'lp' ```...

MKL DSYEVD error when running with twosite_truncation=heev

Thanks! I've opened an [issue](https://gitlab.com/Molcas/OpenMolcas/-/issues/278) in OpenMolcas GitLab, and showed details of my compilation.

MKL DSYEVD error when running with twosite_truncation=heev

Thank you. I used the same input file in tetracene_perturb.zip. All versions of packages are the same as described in [278](https://gitlab.com/Molcas/OpenMolcas/-/issues/278), the calculation is run on the same node. The...

MKL DSYEVD error when running with twosite_truncation=heev

Thanks. I copy your input and submit two jobs. For the `LINALG=MKL` version, it leads to the same MKL DSYEVD error. While for the `LINALG=Internal` version, the result is strange...

MKL DSYEVD error when running with twosite_truncation=heev

Yes, I used QCMaquis 3.0.1, as I said in [278](https://gitlab.com/Molcas/OpenMolcas/-/issues/278). I'll try 3.0.3.