General Questions 120 topics

This is the place where you can put general questions/inquiries about MRCC related things.

Subject	Replies / Views	Last Post
Is it possible to reduce the size of intermediate files an ADC(2) ? Topic started 2 days 22 hours ago, by jmato Last Post 1 day 23 hours ago by mesterdavid	Replies:1 Views:24	Last Post by mesterdavid 1 day 23 hours ago
basis set error Topic started 2 weeks 5 days ago, by ccummins Last Post 1 week 6 days ago by ccummins 1 2	Replies:6 Views:132	Last Post by ccummins 1 week 6 days ago
UKS/UCCSD(T) Topic started 1 year 2 months ago, by vvp Last Post 2 weeks 3 days ago by nagypeter	Replies:3 Views:692	Last Post by nagypeter 2 weeks 3 days ago
error when using popul=iao or popul=deco Topic started 3 weeks 1 day ago, by ccummins Last Post 3 weeks 1 day ago by kallay	Replies:1 Views:71	Last Post by kallay 3 weeks 1 day ago
ADC(2) excitation energies do not match value reported in literature. Topic started 1 month 1 week ago, by jmato Last Post 1 month 1 week ago by mesterdavid	Replies:1 Views:112	Last Post by mesterdavid 1 month 1 week ago
CCSD (etc) 1-RDM properties not reproduced via MOLDEN + CCDENSITIES Topic started 1 month 1 week ago, by timgould Last Post 1 month 1 week ago by timgould	Replies:2 Views:96	Last Post by timgould 1 month 1 week ago
restart geometry optimization Topic started 1 month 3 weeks ago, by jlievin Last Post 1 month 3 weeks ago by jlievin	Replies:2 Views:124	Last Post by jlievin 1 month 3 weeks ago
DBOC calculation of an atom fails with MRCC/CFOUR, but succeeds with just CFOUR Topic started 2 months 1 week ago, by korolrom Last Post 2 months 1 week ago by korolrom	Replies:0 Views:138	Last Post by korolrom 2 months 1 week ago
CC question Topic started 4 months 2 weeks ago, by nuno Last Post 4 months 1 week ago by nuno	Replies:4 Views:268	Last Post by nuno 4 months 1 week ago
Standard orientation of coordinates Topic started 5 months 3 hours ago, by nuno Last Post 5 months 5 minutes ago by nuno	Replies:2 Views:246	Last Post by nuno 5 months 5 minutes ago
VCD Intensities Topic started 6 months 4 days ago, by cdc Last Post 6 months 4 days ago by kallay	Replies:1 Views:240	Last Post by kallay 6 months 4 days ago
MRCCSD task recognized as single-reference CCSD sometimes Topic started 6 months 3 weeks ago, by Jiachen Wang Last Post 6 months 3 weeks ago by Jiachen Wang	Replies:2 Views:295	Last Post by Jiachen Wang 6 months 3 weeks ago
ONIOM DFT/GFN-FF Topic started 8 months 5 days ago, by nuno Last Post 8 months 5 days ago by nuno	Replies:2 Views:373	Last Post by nuno 8 months 5 days ago
MCSCF/CCSD Topic started 8 months 1 week ago, by nuno Last Post 8 months 5 days ago by kallay	Replies:3 Views:535	Last Post by kallay 8 months 5 days ago
The choice of MP2 energy from FNO-CCSD(T) computations Topic started 9 months 2 weeks ago, by bkwx97 Last Post 9 months 2 weeks ago by nagypeter	Replies:1 Views:358	Last Post by nagypeter 9 months 2 weeks ago
2021 release? Topic started 2 years 2 months ago, by Nike Last Post 10 months 1 week ago by Nike	Replies:1 Views:1068	Last Post by Nike 10 months 1 week ago
Core-valence calculations with LCCSD(T) and large basis sets Topic started 10 months 3 weeks ago, by EugeneP Last Post 10 months 3 weeks ago by EugeneP	Replies:0 Views:400	Last Post by EugeneP 10 months 3 weeks ago
Cube file with electron densities Topic started 4 years 5 months ago, by philip Last Post 1 year 2 months ago by SteveCoyMR	Replies:3 Views:4223	Last Post by SteveCoyMR 1 year 2 months ago
Different CC energy with localized orbitals Topic started 1 year 8 months ago, by benedek1231 Last Post 1 year 8 months ago by nagypeter	Replies:1 Views:826	Last Post by nagypeter 1 year 8 months ago
Error with transition metal calculations? Topic started 1 year 8 months ago, by bparseghian Last Post 1 year 8 months ago by bparseghian	Replies:2 Views:879	Last Post by bparseghian 1 year 8 months ago

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General Questions 120 topics

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