Jaewoong Lee

1. 한줄 요약

• 구조 optimization, frequency 계산만으로도 결과를 얻을 수 있다

# B3LYP/6-311+G(d,p) Opt Freq #hybrid function과 basis set은 변경 가능

참고

대규모 계산을 돌릴 때 gaussian output file에서 HOMO와 LUMO 값 읽는 python code 

def read_homo_lumo(filename):
    with open(filename, 'r') as f:
        lines = f.readlines()

    last_occ_line = None
    last_virt_line = None

    for i, line in enumerate(lines):
        # last "Alpha  occ. eigenvalues" line
        if "Alpha  occ. eigenvalues" in line:
            last_occ_line = line
            # "Alpha virt. eigenvalues" will be next line
            if i + 1 < len(lines) and "Alpha virt. eigenvalues" in lines[i + 1]:
                last_virt_line = lines[i + 1]

    # get HOMO, LUMO
    if last_occ_line and last_virt_line:
        homo = float(last_occ_line.split()[-1])  
        lumo = float(last_virt_line.split()[4])  
        return homo, lumo
    else:
        raise ValueError("Could not find both 'Alpha occ. eigenvalues' and 'Alpha virt. eigenvalues'.")
        
homo, lumo = read_homo_lumo('/your/gaussian/output/path')