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Re^2: MCSCF CALCULATIONS OF ACETILENE + O3

Alex Granovsky
gran@classic.chem.msu.su


Hi,

I'd also suggest you to add the following lines to your input:

 $system kdiag=0 nojac=1 $end                                                 
 $p2p p2p=.t. dlb=.t. $end                                           
 $moorth nostf=1 nozero=1 syms=1 symden=1 symvec=1 tole=0 tolz=0 $end           
 $trans mptran=2 dirtrf=.t. mode=2 cuttrf=1d-20 $end

and remove aug part from hydrogen atoms.

Regards,
Alex Granovsky


On Sat Oct 29 '11 3:11pm, sanya wrote
-------------------------------------
>Probably, the problem is in what you found in your question #2. The warning you see means linear dependence of the basis set. This frequently happens with diffuse bases. Set $CONTRL INTTYP=HONDO ITOL=30 ICUT=10 $END, this may help. If not, you'll have to drop some diffuse basis functions as stated in the WARNING.

>Also set $MCSCF ACURCY=1.0E-06 ENGTOL=1.0E-12 $END and MOREAD all orbitals rather than occupied only (that is, add $VEC group from PUNCH marked with "OPTIMIZED ORBITALS" rather than "NATURAL ORBITALS".

>In addition, the active space seems somewhat inadequate, IMHO. Some CASSCF natural orbitals have occupations ~1.99 and ~0.01. This means that they anly slightly contribute to the CASSCF wavefunction. Probably, you should include some other orbitals instead of them.

>On Sat Oct 29 '11 1:39pm, Alex Maiorov wrote
>--------------------------------------------
>>Hello, everybody
>>I perform MCSCF(14,11)/aug-cc-pvdz calculations of reaction c2h2(acetylene)+O3(ozone)

>>I have two questions:
>>1) At this calculations, i have vectors converged, but during thirst step
>>of calculations hessian or thirst step of nseach i have vectors scf inconverged.
>>I changed the initial geometry, but with this reagents the problem remains.
>>
>>
>>2) All my calculations with firefly in aug-cc-pvdz gives me always warning,
>>i tried to change input file as it was written in warning, but it didnot helped

>>                    * * * WARNING * * *
>> ------------------------------------------------------------------------------
>> THE OVERLAP MATRIX HAS    1 EIGENVALUES BELOW 1.0E-05.
>> THE SMALLEST OF THESE IS 3.02892E-06.
>> THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS.

>> TO OBTAIN SCF CONVERGENCE MAY REQUIRE
>> MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL),
>> MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR
>> CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF).

>> EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE.
>> EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE
>> LOOSENING OF -NCONV- DENSITY CONVERGENCE IN $SCF.

>> THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE:
>>   0.6754       -    O   7 XZ,   SHELL  52,   AO  132
>>   0.6753       -    O   5 XZ,   SHELL  34,   AO   82
>>   0.6580       -    O   6 XZ,   SHELL  43,   AO  107
>>   0.6529       -    C   2 XZ,   SHELL  15,   AO   39
>>   0.6526       -    C   1 XZ,   SHELL   6,   AO   14
>>   0.6450       -    O   7  Z,   SHELL  50,   AO  124
>>   0.6447       -    O   5  Z,   SHELL  32,   AO   74
>>   0.6375       -    O   5 YZ,   SHELL  34,   AO   83
>>   0.6371       -    O   7 YZ,   SHELL  52,   AO  133
>>   0.6231       -    O   5 XY,   SHELL  34,   AO   81
>>   0.6225       -    O   7 XY,   SHELL  52,   AO  131
>>   0.6165       -    O   6 XY,   SHELL  43,   AO  106
>>   0.6014       -    O   6  X,   SHELL  41,   AO   97
>>   0.5958       -    O   6  Z,   SHELL  41,   AO   99
>>   0.5917       -    O   6 YZ,   SHELL  43,   AO  108
>>   0.5815       -    O   5  X,   SHELL  32,   AO   72
>>   0.5812       -    O   7  X,   SHELL  50,   AO  122
>>   0.5529       -    O   5  Y,   SHELL  32,   AO   73
>>   0.5523       -    O   7  Y,   SHELL  50,   AO  123
>>   0.5406       -    C   2  Z,   SHELL  13,   AO   31
>>   0.5405       -    C   1  Z,   SHELL   4,   AO    6
>>   0.5309       -    H   3  Z,   SHELL  21,   AO   55
>>   0.5309       -    H   4  Z,   SHELL  26,   AO   64
>>   0.4964       -    O   6  Y,   SHELL  41,   AO   98
>>   0.4358       -    C   2  X,   SHELL  13,   AO   29
>>   0.4355       -    C   1  X,   SHELL   4,   AO    4
>>   0.4147       -    H   3  X,   SHELL  21,   AO   53
>>   0.4143       -    H   4  X,   SHELL  26,   AO   62
>>   0.3583       -    C   1 YZ,   SHELL   6,   AO   15
>>   0.3583       -    C   2 YZ,   SHELL  15,   AO   40
>>   0.2656       -    C   2 XY,   SHELL  15,   AO   38
>>   0.2647       -    C   1 XY,   SHELL   6,   AO   13
>>   0.1803       -    C   1  Y,   SHELL   4,   AO    5
>>   0.1803       -    C   2  Y,   SHELL  13,   AO   30
>>   0.1718       -    O   7 XZ,   SHELL  55,   AO  142
>>   0.1712       -    O   5 XZ,   SHELL  37,   AO   92
>>   0.1522       -    C   2 XZ,   SHELL  18,   AO   49
>>   0.1513       -    H   4  Y,   SHELL  26,   AO   63
>>   0.1512       -    H   3  Y,   SHELL  21,   AO   54
>>   0.1510       -    C   1 XZ,   SHELL   9,   AO   24
>>   0.1465       -    O   5 ZZ,   SHELL  34,   AO   80
>>   0.1465       -    O   7 ZZ,   SHELL  52,   AO  130
>>   0.1464       -    O   5 XX,   SHELL  34,   AO   78
>>   0.1464       -    O   7 XX,   SHELL  52,   AO  128
>>   0.1462       -    O   5 YY,   SHELL  34,   AO   79
>>   0.1462       -    O   7 YY,   SHELL  52,   AO  129
>>   0.1426       -    O   6 ZZ,   SHELL  43,   AO  105
>>   0.1422       -    O   6 YY,   SHELL  43,   AO  104
>>   0.1413       -    O   6 XX,   SHELL  43,   AO  103
>>   0.1211       -    C   1 XX,   SHELL   6,   AO   10
>>   0.1211       -    C   2 XX,   SHELL  15,   AO   35
>>   0.1134       -    C   1 ZZ,   SHELL   6,   AO   12
>>   0.1134       -    C   2 ZZ,   SHELL  15,   AO   37
>>   0.8369E-01   -    O   5  S,   SHELL  29,   AO   69
>>   0.8360E-01   -    O   7  S,   SHELL  47,   AO  119
>>   0.8166E-01   -    O   6 XZ,   SHELL  46,   AO  117
>>   0.7582E-01   -    O   6  S,   SHELL  38,   AO   94
>>   0.7486E-01   -    H   4  S,   SHELL  24,   AO   60
>>   0.7486E-01   -    H   3  S,   SHELL  19,   AO   51
>>   0.6889E-01   -    O   5 XY,   SHELL  37,   AO   91
>>   0.6824E-01   -    O   7 XY,   SHELL  55,   AO  141
>>   0.6484E-01   -    C   1  S,   SHELL   1,   AO    1
>>   0.6484E-01   -    C   2  S,   SHELL  10,   AO   26
>>   0.5191E-01   -    C   2  Z,   SHELL  17,   AO   44
>>   0.5186E-01   -    C   1  Z,   SHELL   8,   AO   19
>>   0.4261E-01   -    O   5 YZ,   SHELL  37,   AO   93
>>   0.4245E-01   -    O   7 YZ,   SHELL  55,   AO  143
>>   0.3909E-01   -    O   5  S,   SHELL  30,   AO   70
>>   0.3904E-01   -    O   7  S,   SHELL  48,   AO  120
>>   0.3574E-01   -    C   1 YY,   SHELL   6,   AO   11
>>   0.3572E-01   -    C   2 YY,   SHELL  15,   AO   36
>>   0.3516E-01   -    O   6  S,   SHELL  39,   AO   95
>>   0.3167E-01   -    O   7  Z,   SHELL  54,   AO  137
>>   0.3159E-01   -    O   5  Z,   SHELL  36,   AO   87
>>   0.3140E-01   -    O   6 XY,   SHELL  46,   AO  116
>>   0.3101E-01   -    O   6  X,   SHELL  45,   AO  110
>>   0.2957E-01   -    O   5 XX,   SHELL  37,   AO   88
>>   0.2949E-01   -    O   7 XX,   SHELL  55,   AO  138
>>   0.2852E-01   -    C   1  S,   SHELL   2,   AO    2
>>   0.2852E-01   -    C   2  S,   SHELL  11,   AO   27
>>   0.2780E-01   -    O   7 ZZ,   SHELL  55,   AO  140
>>   0.2779E-01   -    H   3  Z,   SHELL  23,   AO   59
>>   0.2778E-01   -    O   5 ZZ,   SHELL  37,   AO   90
>>   0.2778E-01   -    H   4  Z,   SHELL  28,   AO   68
>>   0.2522E-01   -    O   6 XX,   SHELL  46,   AO  113
>>   0.2246E-01   -    O   6  Z,   SHELL  45,   AO  112
>>   0.2046E-01   -    O   5  X,   SHELL  36,   AO   85
>>   0.2033E-01   -    O   7  X,   SHELL  54,   AO  135
>>   0.1933E-01   -    O   6 YZ,   SHELL  46,   AO  118
>>   0.1902E-01   -    O   6 ZZ,   SHELL  46,   AO  115
>>   0.1712E-01   -    O   5  X,   SHELL  33,   AO   75
>>   0.1693E-01   -    O   7  X,   SHELL  51,   AO  125
>>   0.1530E-01   -    H   3  X,   SHELL  23,   AO   57
>>   0.1528E-01   -    H   4  X,   SHELL  28,   AO   66
>>   0.1519E-01   -    O   5  Y,   SHELL  36,   AO   86
>>   0.1504E-01   -    O   7  Y,   SHELL  54,   AO  136
>>   0.1233E-01   -    C   2  X,   SHELL  17,   AO   42
>>   0.1225E-01   -    C   1  X,   SHELL   8,   AO   17
>>   0.1059E-01   -    O   5 YY,   SHELL  37,   AO   89
>>   0.1042E-01   -    O   7 YY,   SHELL  55,   AO  139
>>   0.1037E-01   -    O   5  Z,   SHELL  33,   AO   77
>>   0.1033E-01   -    O   7  Z,   SHELL  51,   AO  127
>>   0.9583E-02   -    O   6  X,   SHELL  42,   AO  100
>>   0.7646E-02   -    C   1 YZ,   SHELL   9,   AO   25
>>   0.7646E-02   -    C   2 YZ,   SHELL  18,   AO   50
>>   0.7448E-02   -    C   2 ZZ,   SHELL  18,   AO   47
>>   0.7448E-02   -    C   1 ZZ,   SHELL   9,   AO   22
>>   0.6997E-02   -    C   2 XX,   SHELL  18,   AO   45
>>   0.6986E-02   -    C   1 XX,   SHELL   9,   AO   20
>>   0.6895E-02   -    O   6 YY,   SHELL  46,   AO  114
>>   0.5378E-02   -    C   1  Z,   SHELL   5,   AO    9
>>   0.5377E-02   -    C   2  Z,   SHELL  14,   AO   34
>>   0.5374E-02   -    O   6  Z,   SHELL  42,   AO  102
>>   0.4920E-02   -    O   6  Y,   SHELL  45,   AO  111
>>   0.4521E-02   -    C   1 XY,   SHELL   9,   AO   23
>>   0.4517E-02   -    C   2 XY,   SHELL  18,   AO   48
>>   0.4355E-02   -    H   4  Y,   SHELL  28,   AO   67
>>   0.4355E-02   -    H   3  Y,   SHELL  23,   AO   58
>>   0.3180E-02   -    O   5  Y,   SHELL  33,   AO   76
>>   0.3108E-02   -    O   7  Y,   SHELL  51,   AO  126
>>   0.2609E-02   -    H   3  S,   SHELL  22,   AO   56
>>   0.2609E-02   -    H   4  S,   SHELL  27,   AO   65
>>   0.2582E-02   -    C   2  X,   SHELL  14,   AO   32
>>   0.2575E-02   -    C   1  X,   SHELL   5,   AO    7
>>   0.2190E-02   -    O   5  S,   SHELL  31,   AO   71
>>   0.2151E-02   -    O   7  S,   SHELL  49,   AO  121
>>   0.1463E-02   -    O   6  Y,   SHELL  42,   AO  101
>>   0.1458E-02   -    O   6  S,   SHELL  40,   AO   96
>>   0.1404E-02   -    O   5  S,   SHELL  35,   AO   84
>>   0.1392E-02   -    O   7  S,   SHELL  53,   AO  134
>>   0.1026E-02   -    O   6  S,   SHELL  44,   AO  109
>>   0.6838E-03   -    C   1  Y,   SHELL   8,   AO   18
>>   0.6836E-03   -    C   2  Y,   SHELL  17,   AO   43
>>   0.3763E-03   -    H   3  S,   SHELL  20,   AO   52
>>   0.3762E-03   -    H   4  S,   SHELL  25,   AO   61
>>   0.1805E-03   -    C   2 YY,   SHELL  18,   AO   46
>>   0.1805E-03   -    C   1 YY,   SHELL   9,   AO   21
>>   0.6473E-04   -    C   2  S,   SHELL  16,   AO   41
>>   0.6473E-04   -    C   1  S,   SHELL   7,   AO   16
>>   0.2845E-04   -    C   1  Y,   SHELL   5,   AO    8
>>   0.2845E-04   -    C   2  Y,   SHELL  14,   AO   33
>>   0.8058E-05   -    C   2  S,   SHELL  12,   AO   28
>>   0.8058E-05   -    C   1  S,   SHELL   3,   AO    3

>> YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST.
>>


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