# [molpro-user] interpretation of RS2C output

Jacky LIEVIN jlievin at ulb.ac.be
Wed Apr 5 10:49:18 CEST 2017

```Hello,

Could someone help me to interpret the RS2C output below.
Does the existence of small denominators means that something is going wrong?
How can I improve this calculation?

Many thanks for any help or comment

Jacky

Input:
====
{casscf
closed,12;occ,13,4,4
wf,37,2,1;state,3
wf,37,3,1;state,3}
{rs2c;
core,6;closed,12;occ,13,4,4
wf,37,2,1;state,1,3}

Output
======
Small denominators or large coefficients in configuration space S0

State  Orb.Sym  Configuration (Nact-1)-electrons      Denom        MaxRhs       MaxCoeff     Ept2
1      1.2     222002220                            0.07887      0.00367     -0.04654     -0.00017
1      2.2     222002220                            0.09911     -0.00584      0.05892     -0.00034
1      3.2     222002220                            0.12543     -0.00332      0.02651     -0.00009
1      4.2     222002220                            0.14904      0.00429     -0.02879     -0.00012
1      5.2     222002220                            0.18545     -0.00231      0.01244     -0.00003
1      1.2     222202200                            0.17387     -0.00156      0.00895     -0.00001
1      2.2     222202200                            0.19411      0.00238     -0.01225     -0.00003
1      1.3     222102210                            0.12716     -0.00515      0.04047     -0.00032
1      2.3     222102210                            0.14553      0.00765     -0.05254     -0.00063
1      3.3     222102210                            0.16980      0.00407     -0.02395     -0.00017
1      4.3     222102210                            0.19334     -0.00444      0.02296     -0.00019

Energy contribution and norm by symmetry for space S0
ISymA= 1         -0.01076          0.00525
ISymA= 2         -0.04583          0.05887
ISymA= 3         -0.06182          0.08397
ISymA= 4         -0.00403          0.00165

ITER. STATE  ROOT     SQ.NORM     CORR.ENERGY   TOTAL ENERGY   ENERGY CHANGE       DEN1      VAR(S)    VAR(P)      TIME
1     1     3     1.19173066     0.00000000  -243.88073668     0.00000000    -0.89445997  0.19D+00  0.22D+00     3.02
2     1     3     1.41295313    -0.89239039  -244.77312707    -0.89239039     0.00115953  0.12D-02  0.27D-03     6.48
3     1     3     1.41565461    -0.89410973  -244.77484641    -0.00171934    -0.00162692  0.62D-04  0.16D-05    14.20
4     1     3     1.41604103    -0.89417011  -244.77490679    -0.00006038     0.00004295  0.40D-05  0.87D-07    21.86
5     1     3     1.41618583    -0.89417439  -244.77491106    -0.00000428    -0.00005868  0.46D-06  0.37D-08    29.57
6     1     3     1.41620399    -0.89417485  -244.77491153    -0.00000046     0.00000360  0.64D-07  0.35D-09    32.90
7     1     3     1.41621434    -0.89417491  -244.77491159    -0.00000006    -0.00000455  0.11D-07  0.47D-10    36.31
8     1     3     1.41621571    -0.89417492  -244.77491160    -0.00000001     0.00000052  0.21D-08  0.70D-11    43.93
9     1     3     1.41621679    -0.89417493  -244.77491160    -0.00000000    -0.00000052  0.44D-09  0.15D-11    55.84
10     1     3     1.41621690    -0.89417493  -244.77491161    -0.00000000     0.00000009  0.11D-09  0.30D-12    76.41

Energy contributions for state 1.2:
===================================

Energy contr.      SQ.Norm of FOWF
Space I0     0.00000000          0.00000000
Space I1    -0.00018664          0.00011376
Space I2    -0.00135711          0.00079628
Space S0    -0.12237851          0.15407689
Space Sc    -0.09182779          0.04338081
Space Pc    -0.67842488          0.21784916
Space P0     0.00000000          0.00000000
Space P1    -0.00005453          0.00001514
Space P2    -0.11627693          0.04604559
Space P1,P2 -0.67842488          0.21784916

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