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37 lines
1.0 KiB
Plaintext
37 lines
1.0 KiB
Plaintext
&general title 'butadiene'
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&general pool ./pool
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&general pseudopot BFD
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&general basis BFD-T-normf0
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load $(general:pool)/geometry.0
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load $(general:pool)/global.inp
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load $(general:pool)/BFD-T.bfinfo
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load ./TZ_1M_500.det
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load ./TZ_1M_15k.orb
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load ./jastrow_good_b3lyp.0
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&optwf ioptwf 1 ioptci 1 ioptjas 1 ioptorb 1
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&optwf method sr_n multiple_adiag 0
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&optwf ncore 0 nextorb 280 no_active 0
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&optwf nblk_max 200 nopt_iter 2
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&optwf sr_tau 0.025 sr_eps 0.001 sr_adiag 0.01
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&optwf isample_cmat 0 energy_tol 0.0
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load cas1010.sym
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jasderiv
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4 4 5 0 0 0 0 nparma,nparmb,nparmc,nparmf
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3 4 5 6 (iwjasa(iparm),iparm=1,nparma)
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3 4 5 6 (iwjasa(iparm),iparm=1,nparma)
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2 3 4 5 6 (iwjasb(iparm),iparm=1,nparmb)
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3 5 7 8 9 11 13 14 15 16 17 18 20 21 23 (c(iparmj),iparmj=1,nparmc)
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3 5 7 8 9 11 13 14 15 16 17 18 20 21 23 (c(iparmj),iparmj=1,nparmc)
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end
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&blocking_vmc nstep 20 nblk 200 nblkeq 1 nconf_new 0
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&blocking_dmc nstep 250 nblk 50 nblkeq 1 nconf 100 nconf_new 0
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&dmc tau 0.05 etrial -10.0
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&dmc icasula -1
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