General Questions 134 topics

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

Subject	Replies / Views	Last Post
Partial geometry optimization Category: General Questions Topic started 6 years 2 days ago, by dmsamosvat Last Post 5 years 7 months ago by dmsamosvat 1 2	Replies:6 Views:7593	Last Post by dmsamosvat 5 years 7 months ago
Probable CPU time per iteration step Category: General Questions Topic started 5 years 8 months ago, by i.s.ger Last Post 5 years 8 months ago by Nike 1 2	Replies:9 Views:8682	Last Post by Nike 5 years 8 months ago
cctol flag looks like broken Category: General Questions Topic started 5 years 8 months ago, by i.s.ger Last Post 5 years 8 months ago by i.s.ger	Replies:2 Views:3183	Last Post by i.s.ger 5 years 8 months ago
About the range-separated dRPA75rs and SCS-dRPA75rs methods Category: General Questions Topic started 5 years 9 months ago, by Feng Yu Last Post 5 years 9 months ago by mezeipal	Replies:1 Views:2692	Last Post by mezeipal 5 years 9 months ago
MCSCF Category: General Questions Topic started 5 years 9 months ago, by cdc Last Post 5 years 9 months ago by nagypeter	Replies:3 Views:3534	Last Post by nagypeter 5 years 9 months ago
Some questions abput MRCC Category: General Questions Topic started 5 years 11 months ago, by jamcas Last Post 5 years 11 months ago by kallay	Replies:5 Views:3146	Last Post by kallay 5 years 11 months ago
CC2 Convergence Excited States Category: General Questions Topic started 6 years 2 months ago, by phillipseeber Last Post 6 years 1 month ago by phillipseeber	Replies:4 Views:3285	Last Post by phillipseeber 6 years 1 month ago
Very Huge Unbelieveable Grid Error under Defoult DFT Grid Setup Category: General Questions Topic started 6 years 2 months ago, by houqq Last Post 6 years 1 month ago by kallay	Replies:1 Views:3165	Last Post by kallay 6 years 1 month ago
Feature Request: Binary integrals! Category: General Questions Topic started 6 years 3 months ago, by Nike Last Post 6 years 2 months ago by nagypeter	Replies:1 Views:2872	Last Post by nagypeter 6 years 2 months ago
DFT calcualtion without frozen core Category: General Questions Topic started 6 years 3 months ago, by houqq Last Post 6 years 2 months ago by nagypeter	Replies:3 Views:3348	Last Post by nagypeter 6 years 2 months ago
Broken workflow for ROHF-CCSD Category: General Questions Topic started 6 years 3 months ago, by SBehnle Last Post 6 years 3 months ago by SBehnle	Replies:2 Views:2921	Last Post by SBehnle 6 years 3 months ago
Speeding up the reading of data with HDF5 Category: General Questions Topic started 6 years 6 months ago, by Nike Last Post 6 years 5 months ago by Nike	Replies:2 Views:3214	Last Post by Nike 6 years 5 months ago
Invalid number of roots! Category: General Questions Topic started 6 years 6 months ago, by ONVentura Last Post 6 years 6 months ago by kallay	Replies:1 Views:3104	Last Post by kallay 6 years 6 months ago
Memory and number of processors Category: General Questions Topic started 6 years 7 months ago, by ONVentura Last Post 6 years 6 months ago by ONVentura	Replies:4 Views:3642	Last Post by ONVentura 6 years 6 months ago
range-separated functionals with Libxc in MRCC give strange total energy? Category: General Questions Topic started 6 years 7 months ago, by houqq Last Post 6 years 7 months ago by houqq	Replies:2 Views:3213	Last Post by houqq 6 years 7 months ago
B97M-V in MRCC shows problem (No NL VV10 correction?) Category: General Questions Topic started 6 years 7 months ago, by houqq Last Post 6 years 7 months ago by kallay	Replies:1 Views:3147	Last Post by kallay 6 years 7 months ago
DFT rgrid setup Options (Gauss–Chebyshev quadrature) in MRCC manual has a typo? Category: General Questions Topic started 6 years 7 months ago, by houqq Last Post 6 years 7 months ago by kallay	Replies:1 Views:2896	Last Post by kallay 6 years 7 months ago
An Efficient Hartree–Fock Implementation Category: General Questions Topic started 6 years 9 months ago, by houqq Last Post 6 years 9 months ago by houqq	Replies:0 Views:4763	Last Post by houqq 6 years 9 months ago
Orbitals from Molpro for standalone MRCC Category: General Questions Topic started 7 years 1 month ago, by negoty Last Post 6 years 9 months ago by nagypeter	Replies:3 Views:4020	Last Post by nagypeter 6 years 9 months ago
Can only read custom built fort.55 if scftype=RHF Category: General Questions Topic started 6 years 11 months ago, by Nike Last Post 6 years 11 months ago by Nike	Replies:2 Views:3197	Last Post by Nike 6 years 11 months ago

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General Questions 134 topics

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