Dear developers,
This is a question I asked a long time ago in here,
mrcc.hu/index.php/forum/running-mrcc/386...ocalized-hf-orbitals
Now I started to work in this project. What I have understood that I need the canonical HF orbitals from MRCC and localize them before running local CCSD. I have read the manual on the scfiguess, orblocguess keywords can be useful. Thus the first step is to obtain the MOCOEF.CAN file. In order to generate the MOCOEF.CAN, VARS and FOCK, I tried this calculation,#
mem=16GB
basis=cc-pvdz
dfbasis_scf=None
dfbasis_cor=None
calc=lccsd
uncontract=on
gauss=cart
verbosity=3
symm=0
core=0
ccprog=mrcc
localcc=2015
###lcorthr=vvtight
unit=angs
geom=xyz
4
opt b3lyp/avdz
H -1.674794 -0.378923 0.001049
H -1.673913 0.381594 0.000604
H 1.294239 -0.012657 -0.008105
H 2.054468 0.009987 0.006453
I am using MRCC version 25.1.1 and now showing last few lines of the output file,
Calculation of two-electron integrals...
Memory requirement 0.000 Gb/thread, 0.007 Mb/thread, 0.000 Gb total
3% done.
18% done.
32% done.
64% done.
100% done.
CPU time [min]: 0.009 Wall time [min]: 0.008
************************ 2026-02-16 14:12:22 *************************
Executing drpa...
Three-index integral transformation
Allocation of 16.0 Gbytes of memory...
Corrupted file VARS!
Variable dfipra_cor is missing!
Please run integ first!
Fatal error in drpa.
Program will stop.
************************ 2026-02-16 14:12:23 *************************
Error at the termination of mrcc.
**********************************************************************
I do not know what caused this error. However, there are MOCOE, MOCOEF.CAN, MOCOEF.LOC, FOCK, VARS files generated but all of them are binary. How do I extract the information from them? Can I also obtain the overlap matrix and the HF 1-particle density matrix?
Initially, I am only trying to calculate the CCSD energy obtained by my localization method. I will compare this with canonical CCSD energy.
Please let me know if you require any further clarification/information from my side.
Thanks and kind regards
Prasanta
