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General Questions 97 topics

This is the place where you can put general questions/inquiries about MRCC related things.
Subject Replies / Views Last Post
ADC(2) density matrix and transition density matrix
Topic started 1 year 3 months ago, by Edums
Last Post 1 year 3 months ago
by Edums
Replies:2
Views:714
Last Post by Edums
1 year 3 months ago
The difference between molpro and mrcc
Topic started 1 year 5 months ago, by jamcas
Last Post 1 year 5 months ago
by jamcas
Replies:6
Views:1771
Last Post by jamcas
1 year 5 months ago
Partial geometry optimization
Topic started 1 year 9 months ago, by dmsamosvat
Last Post 1 year 5 months ago
by dmsamosvat
Replies:6
Views:1942
Last Post by dmsamosvat
1 year 5 months ago
Probable CPU time per iteration step
Topic started 1 year 5 months ago, by i.s.ger
Last Post 1 year 5 months ago
by Nike
Replies:9
Views:2994
Last Post by Nike
1 year 5 months ago
cctol flag looks like broken
Topic started 1 year 5 months ago, by i.s.ger
Last Post 1 year 5 months ago
by i.s.ger
Replies:2
Views:1065
Last Post by i.s.ger
1 year 5 months ago
About the range-separated dRPA75rs and SCS-dRPA75rs methods
Topic started 1 year 6 months ago, by Feng Yu
Last Post 1 year 6 months ago
by mezeipal
Replies:1
Views:834
Last Post by mezeipal
1 year 6 months ago
MCSCF
Topic started 1 year 7 months ago, by cdc
Last Post 1 year 7 months ago
by nagypeter
Replies:3
Views:833
Last Post by nagypeter
1 year 7 months ago
Some questions abput MRCC
Topic started 1 year 8 months ago, by jamcas
Last Post 1 year 8 months ago
by kallay
Replies:5
Views:988
Last Post by kallay
1 year 8 months ago
CC2 Convergence Excited States
Topic started 2 years 2 days ago, by phillipseeber
Last Post 1 year 10 months ago
by phillipseeber
Replies:4
Views:1057
Last Post by phillipseeber
1 year 10 months ago
Very Huge Unbelieveable Grid Error under Defoult DFT Grid Setup
Topic started 1 year 11 months ago, by houqq
Last Post 1 year 11 months ago
by kallay
Replies:1
Views:999
Last Post by kallay
1 year 11 months ago
Feature Request: Binary integrals!
Topic started 2 years 1 week ago, by Nike
Last Post 2 years 1 week ago
by nagypeter
Replies:1
Views:919
Last Post by nagypeter
2 years 1 week ago
DFT calcualtion without frozen core
Topic started 2 years 1 week ago, by houqq
Last Post 2 years 1 week ago
by nagypeter
Replies:3
Views:991
Last Post by nagypeter
2 years 1 week ago
Broken workflow for ROHF-CCSD
Topic started 2 years 1 week ago, by SBehnle
Last Post 2 years 1 week ago
by SBehnle
Replies:2
Views:886
Last Post by SBehnle
2 years 1 week ago
Speeding up the reading of data with HDF5
Topic started 2 years 3 months ago, by Nike
Last Post 2 years 2 months ago
by Nike
Replies:2
Views:1192
Last Post by Nike
2 years 2 months ago
Invalid number of roots!
Topic started 2 years 4 months ago, by ONVentura
Last Post 2 years 4 months ago
by kallay
Replies:1
Views:1098
Last Post by kallay
2 years 4 months ago
Memory and number of processors
Topic started 2 years 4 months ago, by ONVentura
Last Post 2 years 4 months ago
by ONVentura
Replies:4
Views:1216
Last Post by ONVentura
2 years 4 months ago
range-separated functionals with Libxc in MRCC give strange total energy?
Topic started 2 years 4 months ago, by houqq
Last Post 2 years 4 months ago
by houqq
Replies:2
Views:1132
Last Post by houqq
2 years 4 months ago
B97M-V in MRCC shows problem (No NL VV10 correction?)
Topic started 2 years 5 months ago, by houqq
Last Post 2 years 5 months ago
by kallay
Replies:1
Views:1128
Last Post by kallay
2 years 5 months ago
DFT rgrid setup Options (Gauss–Chebyshev quadrature) in MRCC manual has a typo?
Topic started 2 years 5 months ago, by houqq
Last Post 2 years 5 months ago
by kallay
Replies:1
Views:996
Last Post by kallay
2 years 5 months ago
Cube file with electron densities
Topic started 2 years 5 months ago, by philip
Last Post 2 years 5 months ago
by kallay
Replies:1
Views:1011
Last Post by kallay
2 years 5 months ago
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