Не могу посчитать частоты MRCC для самой тривиальной геометрии
[cut]H2 MR-CCSD/cc-pСVDZ hessian
H
H 1 R
R=2.0
*CFOUR(CALC=CCSD
BASIS=cc-pCVDZ
MRCC=MK
REF=RHF
VIB=ANALYTIC)
%mrccinput
1 1
5 1[/cut]
Выдает ошибку
[cut]/usr/local/cfour/bin/xdens
@GETMEM-I, Allocated 762 MB of main memory.
CCSD density and intermediates are calculated.
The iterative expansion of D(ai) converged after 2 iterations.
----------------------------------------------------------------------
Natural orbital occupation numbers
----------------------------------------------------------------------
1.97191 0.03245 0.00068 0.00033 0.00033 0.00013 0.00013 0.00013
0.00000 0.00000 -.00173 -.00436
Trace of density matrix : 2.0000000000.
@GETREC: requested length of vector CMP2ZMAT is longer than actual
Actual -- 100 Requested -- 120
----------------------------------------------------------------------
The iterative expansion of D(ai) converged after 2 iterations.
----------------------------------------------------------------------
Natural orbital occupation numbers
----------------------------------------------------------------------
1.96047 0.21694 0.00000 0.00000 -.00019 -.00032 -.00032 -.00056
-.00056 -.00097 -.01007 -.16442
Trace of density matrix : 2.0000000000.
@GETREC: requested length of vector CMP2ZMAT is longer than actual
Actual -- 100 Requested -- 120
----------------------------------------------------------------------
Density calculation successfully completed.
@CHECKOUT-I, Total execution time (CPU/WALL): 0.10/ 0.07 seconds.
--executable xdens finished with status 0 in 0.17 seconds (walltime).
--invoking executable--
/usr/local/cfour/bin/xvdint
@GETMEM-I, Allocated 762 MB of main memory.
One- and two-electron integral derivatives are calculated
for RHF-CC/MBPT hessians and dipole derivatives.
Spherical gaussians are used.
Evaluation of 1e integral derivatives required 0.21 seconds.
@PUTLST-F, Error reading list [ 1, 1]
Distribution 10 requested, but only 0 are available.
@CHECKOUT-I, Total execution time (CPU/WALL): 0.09/ 0.07 seconds.
ERROR ERROR ERROR ERROR ERROR ERROR
Job has terminated with error flag
ERROR ERROR ERROR ERROR ERROR ERROR
--executable xvdint finished with status 256 in 0.19 seconds (walltime).
This computation required 1.73 seconds (walltime).[/cut]
Что может означать?
requested length of vector CMP2ZMAT is longer than actual
Actual -- 100 Requested -- 120
If you are not part of the solution, you are part of the precipitate.