Hi,
I'm having difficulty getting a calculation to converge at the MCSCF level. When I run a series of increasing MCSCF calculations the calculation appears to stall at the first step of the last MCSCF.
The system indicates that the program is still running at full pace but no progress is made (even after
several days for a calculation that should be finished in several minutes). I am using molpro 2002.6 on both Athlon and P4 linux boxes.
Here's the input:
***,OCS HF AVDZ
mem, 50,M
gprint,orbitals=6,civector
r1=1.157 ang
r2=1.561 ang
theta=180
geometry={C;
O,C,r1;
S,C,r2,O,theta}basis=AVDZ
hf
MULTI; OCC,11,4,4,0; CLOSED,5,1,1; WF,30,1,0; Lquant,0;
MULTI; OCC,11,4,4,0; CLOSED,5,1,1; WF,30,1,0; State,2; Lquant,0;
MULTI; OCC,11,4,4,0; CLOSED,5,1,1; WF,30,1,0; State,2; Lquant,0;
MULTI; OCC,11,4,4,0; CLOSED,5,1,1; WF,30,1,0; State,2; Lquant,0;
MULTI; OCC,11,4,4,0; CLOSED,5,1,1; Save,ref=4000.2; WF,30,1,0; State,2; Lquant,0; WF,30,1,0; State,1; Lquant,2; WF,30,2,0; Lquant,1; WF,30,3,0; Lquant,1;
And the relevant output file:
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 21 10.74 600 500 700 960 900 950 970 1000 1100 1400
BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T
1410 1200 1210 1080 1600 129 1650 1300 1700 1380
V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER JKOP
1700(1)
OPER
2 7 0.56 700 1000 2100 2140 2141 2142 2143
GEOM BASIS RHF MCSCF MCSCF MCSCF MCSCF
PROGRAMS * TOTAL MULTI MULTI MULTI MULTI HF-SCF INT
CPU TIMES * 438.24 107.62 121.52 104.56 101.47 0.33 2.65
REAL TIME * 847.22 SEC
DISK USED * 95.82 MB
**********************************************************************************************************************************
1PROGRAM * MULTI (Direct Multiconfiguration SCF) Authors: P.J. Knowles, H.-J. Werner (1984) S.T. Elbert (1988)
Number of closed-shell orbitals: 7 ( 5 1 1 0 ) Number of active orbitals: 12 ( 6 3 3 0 ) Number of external orbitals: 54 ( 24 12 12 6 )
State symmetry 1
State symmetry 1: Projection for operator LZ squared value = 0 0
Number of electrons: 16 Spin symmetry=Singlet Space symmetry=1 Number of states: 2 Number of CSFs: 18153
State symmetry 2
State symmetry 2: Projection for operator LZ squared value = 2
Number of electrons: 16 Spin symmetry=Singlet Space symmetry=1 Number of states: 1 Number of CSFs: 18153
State symmetry 3
State symmetry 3: Projection for operator LZ squared value = 1
Number of electrons: 16 Spin symmetry=Singlet Space symmetry=2 Number of states: 1 Number of CSFs: 17640
State symmetry 4
State symmetry 4: Projection for operator LZ squared value = 1
Number of electrons: 16 Spin symmetry=Singlet Space symmetry=3 Number of states: 1 Number of CSFs: 17640
Storage for configuration lists 252476, coupling coefficients 301503, address lists1766202
Molecular orbitals read from record 2143.2 Type=MCSCF/NATURAL (state averaged)
EXTRA SYMMETRY OF MOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 2 1 1 1 2 1 1 1 1 2 1
Wavefunction dump at record 2144.2
Convergence thresholds 0.10E-01 (gradient) 0.10E-05 (energy) 0.10E-02 (step length)
Weight factors for state symmetry 1: 0.20000 0.20000 Weight factors for state symmetry 2: 0.20000 Weight factors for state symmetry 3: 0.20000 Weight factors for state symmetry 4: 0.20000
Eigenvalues of redundancy matrix
1- 10 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
11- 20 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
21- 21 0.000000
Number of orbital rotations 396 ( 36 Core/Active 144 Core/Virtual 0 Active/Active 216 Active/Virtual)
Total number of variables = 137034
ITER. MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME
Any help would be most appreciated.
Regards
Jo
