Hi all,
I am doing geometry optimization using qchem 6.1 and during optimization, I faced this issue:
SF-DFT Excitation Energies
(The first “excited” state might be the ground state)
Excited state 1: excitation energy (eV) = -1.9774
Total energy for state 1: -1798.28494472 au
<S**2> : 0.0547
S( 2) → S( 1) amplitude = 0.9837 alpha
Excited state 2: excitation energy (eV) = 0.4749
Total energy for state 2: -1798.19482563 au
<S**2> : 2.0123
D( 139) → S( 1) amplitude = -0.6535
S( 2) → V( 1) amplitude = 0.7305 alpha
Excited state 3: excitation energy (eV) = 1.4458
Total energy for state 3: -1798.15914456 au
<S**2> : 0.1320
D( 134) → S( 1) amplitude = -0.1859
D( 139) → S( 1) amplitude = 0.6652
S( 2) → V( 1) amplitude = 0.6249 alpha
S( 2) → V( 7) amplitude = -0.1761 alpha
Excited state 4: excitation energy (eV) = 2.0792
Total energy for state 4: -1798.13586893 au
<S**2> : 1.0574
D( 135) → S( 1) amplitude = -0.6099
D( 137) → S( 1) amplitude = -0.1678
S( 1) → S( 1) amplitude = 0.4894 alpha
S( 2) → V( 2) amplitude = 0.5253 alpha
S( 2) → V( 3) amplitude = 0.1947 alpha
Calculating Relaxed Density
Iter Rts Conv Rts Left Ttl Dev Max Dev
1 0 4 0.000182 0.000055
2 0 4 0.000287 0.000107
3 0 4 0.000869 0.000365
4 0 4 0.000379 0.000170
5 0 4 0.000266 0.000121
6 0 4 0.000260 0.000126
7 0 4 0.000225 0.000106
8 0 4 0.000218 0.000105
9 0 4 0.000159 0.000072
10 0 4 0.000143 0.000070
11 0 4 0.000117 0.000058
12 0 4 0.000100 0.000051
13 0 4 0.000104 0.000054
14 0 4 0.000105 0.000057
/share/apps/opt/qchem/6.1/qcaux/drivers/bin/DCpsss0
Q-Chem fatal error occurred in module libint/ReadDriverFromDisk.C, line 145:
Could not open driver file in ReadDriverFromDisk